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

• ChemBase编号: 735402
• 分子式: C30H39N3O4S
• 平均质量: 537.71336
• 单一同位素质量: 537.26612774
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCC2=CC[C@@H]3C([C@H]2C3)(C)C)OC)nc(sc1)C
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1csc(n1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H39N3O4S/c1-19-32-24(18-38-19)29(35)33(25-7-5-6-13-31-28(25)34)17-20-8-11-26(27(15-20)36-4)37-14-12-21-9-10-22-16-23(21)30(22,2)3/h8-9,11,15,18,22-23,25H,5-7,10,12-14,16-17H2,1-4H3,(H,31,34)/t22-,23-,25-/m0/s1
• InChIKey: WFIVKDITBYEZBN-LSQMVHIFSA-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]-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-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]-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-2-methyl-N-[(3S)-2-oxo-3-azepanyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.413439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1332417
• LogD (pH = 7.4): 4.133244
• Log P: 4.1332445
• 摩尔折射率: 149.4274 cm^3
• 极化性: 57.4417 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 5.5
• LOG S: -6.03
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8