1-cyclopropyl-4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 698596
• 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(Cc3cc(F)ccc3)CCC2)C1)C1CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H26FN3O2/c21-17-4-1-3-15(11-17)13-22-7-2-8-23(10-9-22)20(26)16-12-19(25)24(14-16)18-5-6-18/h1,3-4,11,16,18H,2,5-10,12-14H2
• InChIKey: VPWDKZUAAJKCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(3-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): -0.878927
• LogD (pH = 7.4): 0.65659267
• Log P: 0.9029472
• 摩尔折射率: 97.8118 cm^3
• 极化性: 37.54254 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