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

• ChemBase编号: 711743
• 分子式: C27H38N2O4
• 平均质量: 454.60162
• 单一同位素质量: 454.28315771
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)C)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@H]1CCCCNC1=O)C(=O)C
• InChI: InChI=1S/C27H38N2O4/c1-18(30)29(23-7-5-6-13-28-26(23)31)17-19-8-11-24(25(15-19)32-4)33-14-12-20-9-10-21-16-22(20)27(21,2)3/h8-9,11,15,21-23H,5-7,10,12-14,16-17H2,1-4H3,(H,28,31)/t21-,22-,23-/m0/s1
• InChIKey: VZWUHENADJAXNW-VABKMULXSA-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]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: 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]acetamide

理论计算性质

JChem

• Acid pKa: 13.831288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1113622
• LogD (pH = 7.4): 3.111362
• Log P: 3.1113622
• 摩尔折射率: 129.4798 cm^3
• 极化性: 50.341072 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -3.62
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7