4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 859979
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H30N4O2/c26-20-13-18(16-25(20)15-17-5-3-8-22-14-17)21(27)24-10-4-9-23(11-12-24)19-6-1-2-7-19/h3,5,8,14,18-19H,1-2,4,6-7,9-13,15-16H2
• InChIKey: LAJAFNRFHWFPQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.80888
• LogD (pH = 7.4): -1.116164
• Log P: 0.43171012
• 摩尔折射率: 104.6405 cm^3
• 极化性: 40.65063 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