(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 781102
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1([C@@](C[C@H](C(=O)N2CCN(CC2)C)[C@@H]1c1ccc(cc1)Cl)(C(=O)O)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C19H26ClN3O3/c1-19(18(25)26)12-15(17(24)23-10-8-21(2)9-11-23)16(22(19)3)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,25,26)/t15-,16-,19-/m0/s1
• InChIKey: PZEIHGVCHJWQBW-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5329636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1988955
• LogD (pH = 7.4): -0.8868134
• Log P: -0.81176513
• 摩尔折射率: 100.9115 cm^3
• 极化性: 39.471508 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.76
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3