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

• ChemBase编号: 453441
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCCC2)[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)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-4-21(20(25)26)14-17(19(24)23-12-6-5-7-13-23)18(22(21)2)15-8-10-16(27-3)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3,(H,25,26)/t17-,18-,21-/m0/s1
• InChIKey: KIAHRQYZHHWBGX-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4782197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0065202867
• LogD (pH = 7.4): 0.0057488284
• Log P: 0.006521571
• 摩尔折射率: 103.1858 cm^3
• 极化性: 40.421505 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: 2.99
• LOG S: -6.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5