(3S,4R)-4-(2-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 427595
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCN(CC1)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C20H29N3O4/c1-21-9-11-22(12-10-21)8-7-19(24)23-13-16(17(14-23)20(25)26)15-5-3-4-6-18(15)27-2/h3-6,16-17H,7-14H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: VZLLGGDXBMCWNP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8551438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2175782
• LogD (pH = 7.4): -2.2321136
• Log P: -2.2125337
• 摩尔折射率: 103.0945 cm^3
• 极化性: 40.114674 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.47
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6