3-(3-hydroxypyrrolidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 359645
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C12H16N2O3/c1-7-5-8(2)13-11(16)10(7)12(17)14-4-3-9(15)6-14/h5,9,15H,3-4,6H2,1-2H3,(H,13,16)
• InChIKey: ANWCVMXSAXPFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxypyrrolidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(3-hydroxypyrrolidine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(3-hydroxy-1-pyrrolidinyl)carbonyl]-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0519531
• LogD (pH = 7.4): -1.052041
• Log P: -1.0519516
• 摩尔折射率: 64.6952 cm^3
• 极化性: 23.96954 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.01
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 1