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

• ChemBase编号: 402383
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4c(nc(cc4C)C)C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H28N4O2/c1-12-7-13(2)21-14(3)19(12)22-20(26)23-9-15-8-16(11-23)17-5-4-6-18(25)24(17)10-15/h7,15-17H,4-6,8-11H2,1-3H3,(H,22,26)/t15?,16?,17-/m0/s1
• InChIKey: GKYDNMYIFGYKLW-JCYILVPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.703052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29417437
• LogD (pH = 7.4): 0.7803304
• Log P: 0.8588767
• 摩尔折射率: 101.1066 cm^3
• 极化性: 38.190483 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1