1-({1-[6-(2-methylpyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 482785
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2C(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC1C)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-16-4-2-11-25(16)19-7-6-18(14-22-19)21(27)23-12-8-17(9-13-23)15-24-10-3-5-20(24)26/h6-7,14,16-17H,2-5,8-13,15H2,1H3
• InChIKey: FMVUMFFKTGDHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(2-methylpyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(2-methylpyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(2-methylpyrrolidin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4378219
• LogD (pH = 7.4): 1.5186025
• Log P: 1.5197439
• 摩尔折射率: 106.9104 cm^3
• 极化性: 40.056293 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: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4