5,6-dimethyl-3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 438533
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C19H27N3O3/c1-13-12-16(18(24)20-14(13)2)19(25)22-10-4-3-6-15(22)8-11-21-9-5-7-17(21)23/h12,15H,3-11H2,1-2H3,(H,20,24)
• InChIKey: PQXCMKDRBRGNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13258065
• LogD (pH = 7.4): 0.13248716
• Log P: 0.13258326
• 摩尔折射率: 97.6995 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.34
• LOG S: -3.32
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4