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

• ChemBase编号: 609204
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1([C@@](C[C@H](C(=O)N2CCN(CC2)C)[C@@H]1c1ccc(cc1)F)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C20H28FN3O3/c1-4-20(19(26)27)13-16(18(25)24-11-9-22(2)10-12-24)17(23(20)3)14-5-7-15(21)8-6-14/h5-8,16-17H,4,9-13H2,1-3H3,(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: CFERQQPMUSLZBG-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5894728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1405425
• LogD (pH = 7.4): -0.8244373
• Log P: -0.7377736
• 摩尔折射率: 100.8471 cm^3
• 极化性: 39.11274 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 2.01
• LOG S: -5.74
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4