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]cyclopropanecarboxamide

• ChemBase编号: 427054
• 分子式: C29H40N2O4
• 平均质量: 480.6389
• 单一同位素质量: 480.29880777
• SMILES: N(C(=O)C1CC1)([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)C1CC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H40N2O4/c1-29(2)22-11-10-20(23(29)17-22)13-15-35-25-12-7-19(16-26(25)34-3)18-31(28(33)21-8-9-21)24-6-4-5-14-30-27(24)32/h7,10,12,16,21-24H,4-6,8-9,11,13-15,17-18H2,1-3H3,(H,30,32)/t22-,23-,24-/m0/s1
• InChIKey: FYQDUCWLFKRISE-HJOGWXRNSA-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]cyclopropanecarboxamide
• 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]cyclopropanecarboxamide
• 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]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.858484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8911583
• LogD (pH = 7.4): 3.891158
• Log P: 3.8911583
• 摩尔折射率: 136.879 cm^3
• 极化性: 53.29546 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.06
• LOG S: -5.14
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8