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

• ChemBase编号: 392401
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: N1(C(=O)c2c(nccc2)NC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CNc1ncccc1C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H21N3O2/c1-10-8-18(9-15(10,20)11-5-6-11)14(19)12-4-3-7-17-13(12)16-2/h3-4,7,10-11,20H,5-6,8-9H2,1-2H3,(H,16,17)/t10-,15+/m1/s1
• InChIKey: BJHYDEOTPUSUNO-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9958065
• LogD (pH = 7.4): 1.2089696
• Log P: 1.2125709
• 摩尔折射率: 78.3871 cm^3
• 极化性: 29.155262 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: 1.0
• LOG S: -2.06
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3