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

• ChemBase编号: 358734
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN1CCN(CC1)CC)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-3-21-8-10-22(11-9-21)14-19(24)23-12-17(18(13-23)20(25)26)16-7-5-4-6-15(16)2/h4-7,17-18H,3,8-14H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: YYPCTJWLHGKNBL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1395154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4007874
• LogD (pH = 7.4): -1.4823265
• Log P: -1.393301
• 摩尔折射率: 101.7217 cm^3
• 极化性: 39.34907 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.41
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5