(1S,2S,9S)-N-(1H-indol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 410971
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4cc5c([nH]cc5)cc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H24N4O2/c25-19-3-1-2-18-15-8-13(11-24(18)19)10-23(12-15)20(26)22-16-4-5-17-14(9-16)6-7-21-17/h4-7,9,13,15,18,21H,1-3,8,10-12H2,(H,22,26)/t13?,15?,18-/m0/s1
• InChIKey: XKGLQECPRUJQQW-RWKZGTHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-(1H-indol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-(1H-indol-5-yl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-1H-indol-5-yl-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.399149
• LogD (pH = 7.4): 1.3991487
• Log P: 1.3991494
• 摩尔折射率: 100.1258 cm^3
• 极化性: 38.97968 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.43
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1