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

• ChemBase编号: 418788
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: n1nn(c(n1)C)CCCN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)CCCn1nnnc1C)C
• InChI: InChI=1S/C13H23N5O2/c1-9(2)11-7-17(8-12(11)13(19)20)5-4-6-18-10(3)14-15-16-18/h9,11-12H,4-8H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: WMNBHQHKLQVNBS-NWDGAFQWSA-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-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.184582
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2971468
• LogD (pH = 7.4): -2.2958405
• Log P: -2.295623
• 摩尔折射率: 88.1079 cm^3
• 极化性: 28.698708 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.95
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6