methyl (2S,4R)-4-(dimethylamino)-1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 549618
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(n(c1=O)C)C(C)C)N(C)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)14-8-7-13(16(22)20(14)5)17(23)21-10-12(19(3)4)9-15(21)18(24)25-6/h7-8,11-12,15H,9-10H2,1-6H3/t12-,15+/m1/s1
• InChIKey: NQTSLEXWLJBZSD-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-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): -2.2275383
• LogD (pH = 7.4): -0.45428044
• Log P: 0.36043856
• 摩尔折射率: 96.6313 cm^3
• 极化性: 36.68071 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.51
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5