(1S,2S,9S)-N-(3-cyano-4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 596959
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc(C#N)c(cc4)OC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: COc1ccc(cc1C#N)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H24N4O3/c1-27-18-6-5-16(8-14(18)9-21)22-20(26)23-10-13-7-15(12-23)17-3-2-4-19(25)24(17)11-13/h5-6,8,13,15,17H,2-4,7,10-12H2,1H3,(H,22,26)/t13?,15?,17-/m0/s1
• InChIKey: FKUUDIMCLRXPSX-PGEKIEPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-(3-cyano-4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-(3-cyano-4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-(3-cyano-4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.653224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9988119
• LogD (pH = 7.4): 0.99881214
• Log P: 0.9988124
• 摩尔折射率: 101.2241 cm^3
• 极化性: 38.163963 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.08
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 2