(1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 440870
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCc1c[nH]nc1)C)C=C3)C1CCCCCC1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C1CCCCCC1)O2)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C22H30N4O3/c1-25(11-9-15-12-23-24-13-15)20(27)18-17-8-10-22(29-17)14-26(21(28)19(18)22)16-6-4-2-3-5-7-16/h8,10,12-13,16-19H,2-7,9,11,14H2,1H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: IXBNOOPZZDQKJJ-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-cycloheptyl-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-cycloheptyl-N-methyl-1-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2919035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3569549
• LogD (pH = 7.4): 1.3570942
• Log P: 1.3570961
• 摩尔折射率: 110.2373 cm^3
• 极化性: 42.10313 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.83
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5