methyl (2S,4R)-4-(dimethylamino)-1-{2-[(4-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 732996
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)CC(=O)Nc2ccc(cc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CC(=O)Nc1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C18H25N3O4/c1-12-5-7-13(8-6-12)19-16(22)10-17(23)21-11-14(20(2)3)9-15(21)18(24)25-4/h5-8,14-15H,9-11H2,1-4H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: ZSPZZGVCYFOYCQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-{2-[(4-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{2-[(4-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-{3-[(4-methylphenyl)amino]-3-oxopropanoyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.121424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5287136
• LogD (pH = 7.4): 0.24455832
• Log P: 1.0596956
• 摩尔折射率: 95.1066 cm^3
• 极化性: 36.345997 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6