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

• ChemBase编号: 666448
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ncc[nH]1)C)C=C3)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C21H21FN4O3/c1-12-9-13(22)3-4-14(12)26-11-21-6-5-15(29-21)17(18(21)20(26)28)19(27)25(2)10-16-23-7-8-24-16/h3-9,15,17-18H,10-11H2,1-2H3,(H,23,24)/t15-,17?,18?,21-/m0/s1
• InChIKey: YKESGKDVBMZOLY-NSUOALMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.488034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15880293
• LogD (pH = 7.4): 0.764467
• Log P: 0.7891898
• 摩尔折射率: 103.4967 cm^3
• 极化性: 39.164097 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4