methyl (2S,4S,5R)-4-[(2-acetamidoethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 539637
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCNC(=O)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C20H29N3O4/c1-13-8-6-7-9-15(13)17-16(18(25)22-11-10-21-14(2)24)12-20(3,23(17)4)19(26)27-5/h6-9,16-17H,10-12H2,1-5H3,(H,21,24)(H,22,25)/t16-,17-,20-/m0/s1
• InChIKey: ZRCGZBBHBNLHJM-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-[(2-acetamidoethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-[(2-acetamidoethyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (4S*,5R*)-4-({[2-(acetylamino)ethyl]amino}carbonyl)-1,2-dimethyl-5-(2-methylphenyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.373317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1614431
• LogD (pH = 7.4): 0.5313702
• Log P: 0.9794763
• 摩尔折射率: 102.3638 cm^3
• 极化性: 40.026936 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.17
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6