2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 709529
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)c(cc(c(n1)C)C)C(=O)N
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)c1nc(C)c(cc1C(=O)N)C
• InChI: InChI=1S/C14H21N3O2/c1-8-5-11(12(15)18)13(16-10(8)3)17-6-9(2)14(4,19)7-17/h5,9,19H,6-7H2,1-4H3,(H2,15,18)/t9-,14+/m1/s1
• InChIKey: VUNMCHSPBRKILP-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5,6-dimethylpyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.918459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17699319
• LogD (pH = 7.4): 0.9421707
• Log P: 0.9715067
• 摩尔折射率: 75.2678 cm^3
• 极化性: 27.889048 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 0.68
• LOG S: -1.7
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 2