N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-[(3S)-2-oxoazepan-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 533047
• 分子式: C33H43N3O5
• 平均质量: 561.71162
• 单一同位素质量: 561.32027149
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCC2=CC[C@@H]3C([C@H]2C3)(C)C)OC)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1cc(C)c([nH]c1=O)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C33H43N3O5/c1-20-16-25(30(37)35-21(20)2)32(39)36(27-8-6-7-14-34-31(27)38)19-22-9-12-28(29(17-22)40-5)41-15-13-23-10-11-24-18-26(23)33(24,3)4/h9-10,12,16-17,24,26-27H,6-8,11,13-15,18-19H2,1-5H3,(H,34,38)(H,35,37)/t24-,26-,27-/m0/s1
• InChIKey: TYDAOQABJSBUDL-URORMMCBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-[(3S)-2-oxoazepan-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-5,6-dimethyl-2-oxo-N-[(3S)-2-oxoazepan-3-yl]-1H-pyridine-3-carboxamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-5,6-dimethyl-2-oxo-N-[(3S)-2-oxo-3-azepanyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.001736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3842452
• LogD (pH = 7.4): 3.3841505
• Log P: 3.3842468
• 摩尔折射率: 161.0568 cm^3
• 极化性: 61.39192 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.01
• LOG S: -6.82
• 极化表面积: 100.73 Å^2
• 可自由旋转的化学键: 8