(2S,4R)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 630017
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)c1n[nH]nn1)N(C)C
• InChI: InChI=1S/C15H20N6O2/c1-20(2)12-7-13(15(22)23)21(9-12)8-10-3-5-11(6-4-10)14-16-18-19-17-14/h3-6,12-13H,7-9H2,1-2H3,(H,22,23)(H,16,17,18,19)/t12-,13+/m1/s1
• InChIKey: INVNXHUZPAAYSC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[4-(2H-tetrazol-5-yl)benzyl]-L-proline

理论计算性质

JChem

• Acid pKa: 1.5448977
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8004875
• LogD (pH = 7.4): -1.5316398
• Log P: -1.465515
• 摩尔折射率: 98.3785 cm^3
• 极化性: 33.236546 Å^3
• 极化表面积: 98.24 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: 7
• 质子供体: 2
• Log P: 0.64
• LOG S: -4.12
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5