(3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 435636
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H19N3O2/c1-9-7-16(8-13(9,2)18)12(17)10-4-5-15-11(6-10)14-3/h4-6,9,18H,7-8H2,1-3H3,(H,14,15)/t9-,13+/m1/s1
• InChIKey: XZRDLXCOIOVTMW-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[2-(methylamino)isonicotinoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.050614405
• LogD (pH = 7.4): 0.13756311
• Log P: 0.13880156
• 摩尔折射率: 71.1937 cm^3
• 极化性: 26.202602 Å^3
• 极化表面积: 65.46 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: -0.23
• LOG S: -2.13
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2