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

• ChemBase编号: 790331
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C16H23N3O2/c1-11-9-19(10-16(11,21)13-4-3-5-13)15(20)12-6-7-18-14(8-12)17-2/h6-8,11,13,21H,3-5,9-10H2,1-2H3,(H,17,18)/t11-,16+/m1/s1
• InChIKey: RPKLGCOKHQWLAN-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91895914
• LogD (pH = 7.4): 1.0059011
• Log P: 1.0071396
• 摩尔折射率: 82.9881 cm^3
• 极化性: 30.99072 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.91
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3