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

• ChemBase编号: 492082
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(C(=O)N2CCN(C3CCCC3)CCC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c26-20-14-17(15-25(20)16-18-6-3-4-9-22-18)21(27)24-11-5-10-23(12-13-24)19-7-1-2-8-19/h3-4,6,9,17,19H,1-2,5,7-8,10-16H2
• InChIKey: UALJTHPWKIKLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.67282
• LogD (pH = 7.4): -1.03391
• Log P: 0.51318204
• 摩尔折射率: 104.1183 cm^3
• 极化性: 40.651478 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.4
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4