1-[2-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 517364
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(ncc(CN2C(CCN3C(=O)CCC3)CCCC2)cn1)N1CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H31N5O/c26-19-7-5-12-23(19)13-8-18-6-1-2-11-25(18)16-17-14-21-20(22-15-17)24-9-3-4-10-24/h14-15,18H,1-13,16H2
• InChIKey: XOEQSXORWJBRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8915588
• LogD (pH = 7.4): 0.87760663
• Log P: 1.6263944
• 摩尔折射率: 105.0438 cm^3
• 极化性: 39.688637 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.24
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6