methyl (2S,4R)-4-(dimethylamino)-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 429053
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)c2c(N3CCOCC3)nccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccnc1N1CCOCC1)N(C)C
• InChI: InChI=1S/C18H26N4O4/c1-20(2)13-11-15(18(24)25-3)22(12-13)17(23)14-5-4-6-19-16(14)21-7-9-26-10-8-21/h4-6,13,15H,7-12H2,1-3H3/t13-,15+/m1/s1
• InChIKey: CBKFKZRHKQPVMP-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3772423
• LogD (pH = 7.4): -0.4763899
• Log P: 0.3402468
• 摩尔折射率: 97.7742 cm^3
• 极化性: 37.08595 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.38
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5