1-cyclopropyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 556048
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H26FN3O2/c21-18-5-2-1-4-15(18)13-22-8-3-9-23(11-10-22)20(26)16-12-19(25)24(14-16)17-6-7-17/h1-2,4-5,16-17H,3,6-14H2
• InChIKey: YXYCROSRPLEFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72281384
• LogD (pH = 7.4): 0.71939826
• Log P: 0.9029472
• 摩尔折射率: 97.8118 cm^3
• 极化性: 37.54241 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4