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

• ChemBase编号: 735535
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C12C(C(=O)N(Cc3n[nH]cc3)C)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C22H24N4O4/c1-25(13-15-8-10-23-24-15)20(27)18-17-7-9-22(30-17)14-26(21(28)19(18)22)11-12-29-16-5-3-2-4-6-16/h2-10,17-19H,11-14H2,1H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: HSOJICHOFJRKIR-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-4-oxo-3-(2-phenoxyethyl)-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)-N-methyl-4-oxo-3-(2-phenoxyethyl)-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-1-oxo-2-(2-phenoxyethyl)-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: 14.182656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5500588
• LogD (pH = 7.4): 0.5501163
• Log P: 0.55011714
• 摩尔折射率: 109.8971 cm^3
• 极化性: 42.065613 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7