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

• ChemBase编号: 513290
• 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)CN1CCN(CC1)CC)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-3-21-8-10-22(11-9-21)14-19(24)23-12-16(17(13-23)20(25)26)15-6-4-5-7-18(15)27-2/h4-7,16-17H,3,8-14H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: FQJZSJNOMGKUQJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8862076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0813172
• LogD (pH = 7.4): -2.1695514
• Log P: -2.0784721
• 摩尔折射率: 103.1437 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: 1.32
• LOG S: -3.06
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6