(3S,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 384421
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: [C@@H]1([C@@H](CN(C1)CCCn1nnnc1C)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)CCCn1nnnc1C
• InChI: InChI=1S/C15H20N6O2/c1-11-17-18-19-21(11)8-4-7-20-9-12(13(10-20)15(22)23)14-5-2-3-6-16-14/h2-3,5-6,12-13H,4,7-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
• InChIKey: PISRZXQHGTUGIB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0726871
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9041822
• LogD (pH = 7.4): -2.9086978
• Log P: -2.9033613
• 摩尔折射率: 96.4215 cm^3
• 极化性: 31.868467 Å^3
• 极化表面积: 97.03 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: 7
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.17
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6