(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 713866
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1([C@@](C[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccc(cc1)OC)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-4-20(19(24)25)13-16(18(23)22-9-11-27-12-10-22)17(21(20)2)14-5-7-15(26-3)8-6-14/h5-8,16-17H,4,9-13H2,1-3H3,(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: QCEMNJAOPXUFIP-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(morpholin-4-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3430122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0623984
• LogD (pH = 7.4): -1.0631789
• Log P: -1.0624034
• 摩尔折射率: 100.1183 cm^3
• 极化性: 39.298557 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 1.93
• LOG S: -5.66
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5