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

• ChemBase编号: 362685
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1n[nH]cc1)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C23H26N4O3/c1-14(2)15-4-6-17(7-5-15)27-13-23-10-8-18(30-23)19(20(23)22(27)29)21(28)26(3)12-16-9-11-24-25-16/h4-11,14,18-20H,12-13H2,1-3H3,(H,24,25)/t18-,19?,20?,23-/m0/s1
• InChIKey: BKJXGSWLLSMWDQ-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8089768
• LogD (pH = 7.4): 1.8090335
• Log P: 1.8090352
• 摩尔折射率: 113.3133 cm^3
• 极化性: 43.113007 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: 2.26
• LOG S: -2.56
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5