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

• ChemBase编号: 545926
• 分子式: C34H43N3O5
• 平均质量: 573.72232
• 单一同位素质量: 573.32027149
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1ccc(cc1)NC(=O)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C34H43N3O5/c1-22(38)36-27-13-10-25(11-14-27)33(40)37(29-7-5-6-17-35-32(29)39)21-23-8-15-30(31(19-23)41-4)42-18-16-24-9-12-26-20-28(24)34(26,2)3/h8-11,13-15,19,26,28-29H,5-7,12,16-18,20-21H2,1-4H3,(H,35,39)(H,36,38)/t26-,28-,29-/m0/s1
• InChIKey: DFMBWCFYMQAGAO-ZXRKZBAXSA-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]-4-acetamido-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-4-acetamido-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-(acetylamino)-N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.408291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.203247
• LogD (pH = 7.4): 4.2032466
• Log P: 4.203247
• 摩尔折射率: 165.0133 cm^3
• 极化性: 62.756866 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.77
• LOG S: -7.16
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9