1-cyclopentyl-4-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 608352
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3ccccc3)CCC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c25-20-15-17(16-24(20)19-9-4-5-10-19)21(26)23-12-6-11-22(13-14-23)18-7-2-1-3-8-18/h1-3,7-8,17,19H,4-6,9-16H2
• InChIKey: BGSJTVJRADWSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(4-phenyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(4-phenyl-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): 1.7324587
• LogD (pH = 7.4): 1.8148708
• Log P: 1.8160297
• 摩尔折射率: 102.6833 cm^3
• 极化性: 39.322983 Å^3
• 极化表面积: 43.86 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: 2.1
• LOG S: -3.58
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3