methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(pentan-3-yl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 748317
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1cc(Cl)ccc1)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)OC)CC
• InChI: InChI=1S/C19H27ClN2O3/c1-5-14(6-2)21-18(23)15-11-16(19(24)25-4)22(3)17(15)12-8-7-9-13(20)10-12/h7-10,14-17H,5-6,11H2,1-4H3,(H,21,23)/t15-,16-,17-/m0/s1
• InChIKey: PINIUSJHCZPJDG-ULQDDVLXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(pentan-3-yl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(pentan-3-yl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(3-chlorophenyl)-4-{[(1-ethylpropyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.969957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6486368
• LogD (pH = 7.4): 3.4068365
• Log P: 3.4338987
• 摩尔折射率: 98.2359 cm^3
• 极化性: 38.912426 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -2.98
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4