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

• ChemBase编号: 655798
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H23N5O3/c1-3-4-14-10-22(11-16(14)18(25)26)17(24)9-13-5-7-15(8-6-13)23-12(2)19-20-21-23/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,25,26)/t14-,16-/m1/s1
• InChIKey: SAVLUIMMLZOGEE-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5811634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48324513
• LogD (pH = 7.4): -1.291786
• Log P: 1.4504523
• 摩尔折射率: 97.6573 cm^3
• 极化性: 36.85924 Å^3
• 极化表面积: 101.21 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: 1.78
• LOG S: -3.33
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6