3-[(dimethylamino)methyl]-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 383524
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C14H21N3O3/c1-16(2)9-14(19)5-7-17(10-14)13(18)11-4-6-15-12(8-11)20-3/h4,6,8,19H,5,7,9-10H2,1-3H3
• InChIKey: YFLRZZOCXKJLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(2-methoxyisonicotinoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5051758
• LogD (pH = 7.4): -1.9072392
• Log P: -0.30913484
• 摩尔折射率: 76.3172 cm^3
• 极化性: 29.120472 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.02
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4