(3R,4R)-1-[2-(dimethylamino)pyridine-3-carbonyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 820595
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(C(=O)c2c(nccc2)N(C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1cccnc1N(C)C
• InChI: InChI=1S/C14H21N3O2/c1-10-8-17(9-14(10,2)19)13(18)11-6-5-7-15-12(11)16(3)4/h5-7,10,19H,8-9H2,1-4H3/t10-,14+/m1/s1
• InChIKey: BDALCLURGZGELI-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(dimethylamino)pyridine-3-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-(dimethylamino)pyridine-3-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{[2-(dimethylamino)-3-pyridinyl]carbonyl}-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6111924
• LogD (pH = 7.4): 0.77154875
• Log P: 0.7740673
• 摩尔折射率: 75.4285 cm^3
• 极化性: 28.039452 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 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: -2.14
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2