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

• ChemBase编号: 853581
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCC2)[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)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-4-20(19(24)25)13-16(18(23)22-11-5-6-12-22)17(21(20)2)14-7-9-15(26-3)10-8-14/h7-10,16-17H,4-6,11-13H2,1-3H3,(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: VMEGMFUDXCGQRZ-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-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidin-1-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4294848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43806833
• LogD (pH = 7.4): -0.43884343
• Log P: -0.43806958
• 摩尔折射率: 98.5848 cm^3
• 极化性: 38.58363 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.96
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5