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]pyridine-2-carboxamide

• ChemBase编号: 762619
• 分子式: C31H39N3O4
• 平均质量: 517.65906
• 单一同位素质量: 517.29405674
• SMILES: N(C(=O)c1ncccc1)([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)c1ccccn1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H39N3O4/c1-31(2)23-12-11-22(24(31)19-23)14-17-38-27-13-10-21(18-28(27)37-3)20-34(26-9-5-7-16-33-29(26)35)30(36)25-8-4-6-15-32-25/h4,6,8,10-11,13,15,18,23-24,26H,5,7,9,12,14,16-17,19-20H2,1-3H3,(H,33,35)/t23-,24-,26-/m0/s1
• InChIKey: SNNSNAWZYWCEPU-GNKBHMEESA-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]pyridine-2-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]-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• 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]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.556796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1337
• LogD (pH = 7.4): 4.133714
• Log P: 4.1337147
• 摩尔折射率: 147.6214 cm^3
• 极化性: 56.98415 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: 5.18
• LOG S: -5.92
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8