1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 574362
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c21-18-4-2-1-3-16(18)13-23-10-9-22(8-7-19(23)24)20(25)17-12-14-5-6-15(17)11-14/h1-6,14-15,17H,7-13H2/t14-,15+,17+/m1/s1
• InChIKey: CYLRLBSCUOGONZ-VYDXJSESSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(2-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8854424
• LogD (pH = 7.4): 1.8854437
• Log P: 1.8854437
• 摩尔折射率: 94.5317 cm^3
• 极化性: 35.76758 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3