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

• ChemBase编号: 528429
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1([C@@](C[C@H](C(=O)N2CCN(CC2)C)[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)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C21H31N3O4/c1-5-21(20(26)27)14-17(19(25)24-12-10-22(2)11-13-24)18(23(21)3)15-6-8-16(28-4)9-7-15/h6-9,17-18H,5,10-14H2,1-4H3,(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: GVOFJYDDRZYTRR-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-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.358103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4417233
• LogD (pH = 7.4): -1.1247288
• Log P: -1.0353595
• 摩尔折射率: 107.0939 cm^3
• 极化性: 41.950226 Å^3
• 极化表面积: 73.32 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: 1.87
• LOG S: -5.71
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5