(1S,2S,9S)-N-(2-methoxy-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 596069
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N12[C@H]([C@@H]3CN(C(=O)Nc4c(OC)cccc4C)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: COc1cccc(c1NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-13-5-3-7-17(26-2)19(13)21-20(25)22-10-14-9-15(12-22)16-6-4-8-18(24)23(16)11-14/h3,5,7,14-16H,4,6,8-12H2,1-2H3,(H,21,25)/t14?,15?,16-/m0/s1
• InChIKey: WHGYJPYPNVVZHM-GPANFISMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.984959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.656137
• LogD (pH = 7.4): 1.6561269
• Log P: 1.6561376
• 摩尔折射率: 100.5437 cm^3
• 极化性: 38.080444 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2