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

• ChemBase编号: 327607
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCN(Cc3cnccc3)CCC2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O2/c26-20-13-18(16-25(20)19-6-1-2-7-19)21(27)24-10-4-9-23(11-12-24)15-17-5-3-8-22-14-17/h3,5,8,14,18-19H,1-2,4,6-7,9-13,15-16H2
• InChIKey: RHFLSNYLYXMXPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4384556
• LogD (pH = 7.4): 0.14342108
• Log P: 0.43171012
• 摩尔折射率: 104.6405 cm^3
• 极化性: 40.650696 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: 0.72
• LOG S: -1.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4