(3S,4S)-4-cyclopropyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 560017
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-21-8-10-22(11-9-21)16-6-4-15(5-7-16)19(24)23-12-17(14-2-3-14)18(13-23)20(25)26/h4-7,14,17-18H,2-3,8-13H2,1H3,(H,25,26)/t17-,18+/m0/s1
• InChIKey: BHOQJNATKYGHSC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(4-methyl-1-piperazinyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.819776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0709268
• LogD (pH = 7.4): -1.1902355
• Log P: -1.0700858
• 摩尔折射率: 100.8544 cm^3
• 极化性: 38.10392 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.48
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4