(2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 371199
• 分子式: C18H23ClN2O4
• 平均质量: 366.83922
• 单一同位素质量: 366.13463491
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1cc(Cl)ccc1)C(=O)NC1CCOCC1
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1cccc(c1)Cl)C)C(=O)O)NC1CCOCC1
• InChI: InChI=1S/C18H23ClN2O4/c1-21-15(18(23)24)10-14(16(21)11-3-2-4-12(19)9-11)17(22)20-13-5-7-25-8-6-13/h2-4,9,13-16H,5-8,10H2,1H3,(H,20,22)(H,23,24)/t14-,15-,16-/m0/s1
• InChIKey: SZROTVSSDPSCBF-JYJNAYRXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(3-chlorophenyl)-1-methyl-4-[(tetrahydro-2H-pyran-4-ylamino)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5322751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2966746
• LogD (pH = 7.4): -1.3070556
• Log P: -1.2966664
• 摩尔折射率: 93.7269 cm^3
• 极化性: 36.833084 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -4.78
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4