(2S)-1-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 536957
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H](C(=O)O)CCC1)Cc1ccc(c2cc(N3CCCCC3)ncn2)cc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1ccc(cc1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(27)19-5-4-12-25(19)14-16-6-8-17(9-7-16)18-13-20(23-15-22-18)24-10-2-1-3-11-24/h6-9,13,15,19H,1-5,10-12,14H2,(H,26,27)/t19-/m0/s1
• InChIKey: IFWQUQWNFOLNNB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}methyl)pyrrolidine-2-carboxylic acid
• 别名: 1-[4-(6-piperidin-1-ylpyrimidin-4-yl)benzyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.5330902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8877931
• LogD (pH = 7.4): 0.9407422
• Log P: 0.9401227
• 摩尔折射率: 106.2842 cm^3
• 极化性: 41.457657 Å^3
• 极化表面积: 69.56 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: 2.27
• LOG S: -5.88
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5