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

• ChemBase编号: 670276
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)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(Cc1ncc[nH]1)C
• InChI: InChI=1S/C22H24N4O4/c1-25(13-17-23-9-10-24-17)20(27)18-16-7-8-22(30-16)14-26(21(28)19(18)22)11-12-29-15-5-3-2-4-6-15/h2-10,16,18-19H,11-14H2,1H3,(H,23,24)/t16-,18?,19?,22-/m0/s1
• InChIKey: SRYSSPAQARYIHB-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5112292
• LogD (pH = 7.4): 0.09443568
• Log P: 0.11915768
• 摩尔折射率: 109.0137 cm^3
• 极化性: 42.07237 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: 0.97
• LOG S: -2.92
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7