(3S,4S)-1-[4-(piperidin-1-ylmethyl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 443402
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-2-6-18-14-23(15-19(18)21(25)26)20(24)17-9-7-16(8-10-17)13-22-11-4-3-5-12-22/h7-10,18-19H,2-6,11-15H2,1H3,(H,25,26)/t18-,19-/m1/s1
• InChIKey: QFCGLKOXODHUBI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(piperidin-1-ylmethyl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[4-(piperidin-1-ylmethyl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[4-(piperidin-1-ylmethyl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8621464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36429027
• LogD (pH = 7.4): 0.36229482
• Log P: 0.36959094
• 摩尔折射率: 102.915 cm^3
• 极化性: 39.517307 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6