1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 706119
• 分子式: C10H17N5O2
• 平均质量: 239.27428
• 单一同位素质量: 239.13822481
• SMILES: n1(nnnc1C)CC(=O)N1C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cn1nnnc1C
• InChI: InChI=1S/C10H17N5O2/c1-7-4-14(6-10(7,3)17)9(16)5-15-8(2)11-12-13-15/h7,17H,4-6H2,1-3H3/t7-,10+/m1/s1
• InChIKey: PTFOPXSMXFAQGH-XCBNKYQSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3878312
• LogD (pH = 7.4): -1.3878307
• Log P: -1.3878306
• 摩尔折射率: 73.589 cm^3
• 极化性: 23.096754 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.14
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2