3-[(dimethylamino)methyl]-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 499674
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)c2cc(nc(c2)C)C)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C15H23N3O2/c1-11-7-13(8-12(2)16-11)14(19)18-6-5-15(20,10-18)9-17(3)4/h7-8,20H,5-6,9-10H2,1-4H3
• InChIKey: LSBGORGHSDJGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2,6-dimethylpyridine-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(2,6-dimethylisonicotinoyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.982716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7515888
• LogD (pH = 7.4): -2.0822775
• Log P: -0.48318076
• 摩尔折射率: 78.7235 cm^3
• 极化性: 30.105835 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.72
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3