1-cyclopropyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 624870
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CCC2)CCCc2ccccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c26-21-16-19(17-25(21)20-9-10-20)22(27)24-13-5-12-23(14-15-24)11-4-8-18-6-2-1-3-7-18/h1-3,6-7,19-20H,4-5,8-17H2
• InChIKey: AFBBEDBWANPXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(3-phenylpropyl)-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): -1.3930235
• LogD (pH = 7.4): 0.35583654
• Log P: 1.4934751
• 摩尔折射率: 106.9514 cm^3
• 极化性: 41.473858 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6