methyl (2S,4R)-4-(dimethylamino)-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 482355
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)c2c(nccc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccnc1C)N(C)C
• InChI: InChI=1S/C15H21N3O3/c1-10-12(6-5-7-16-10)14(19)18-9-11(17(2)3)8-13(18)15(20)21-4/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
• InChIKey: ZVMIOWONVORDHE-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(2-methylpyridin-3-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6444376
• LogD (pH = 7.4): -0.82768935
• Log P: -0.012383976
• 摩尔折射率: 78.5491 cm^3
• 极化性: 30.350885 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4