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

• ChemBase编号: 840092
• 分子式: C14H18ClN3O3
• 平均质量: 311.76402
• 单一同位素质量: 311.10366913
• SMILES: N1(C(=O)c2c(Cl)cncc2)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccncc1Cl)N(C)C
• InChI: InChI=1S/C14H18ClN3O3/c1-17(2)9-6-12(14(20)21-3)18(8-9)13(19)10-4-5-16-7-11(10)15/h4-5,7,9,12H,6,8H2,1-3H3/t9-,12+/m1/s1
• InChIKey: HRCIHDLHJOTAJD-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(3-chloropyridine-4-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(3-chloropyridine-4-carbonyl)-4-(dimethylamino)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-(3-chloroisonicotinoyl)-4-(dimethylamino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1277645
• LogD (pH = 7.4): -0.35443
• Log P: 0.46029052
• 摩尔折射率: 78.7624 cm^3
• 极化性: 30.540998 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: 1.0
• LOG S: -2.33
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4