1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 511981
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: N1(C(=O)Cn2nnnc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)Cn1cnnn1
• InChI: InChI=1S/C12H19N5O2/c1-9-5-16(7-12(9,19)10-3-2-4-10)11(18)6-17-8-13-14-15-17/h8-10,19H,2-7H2,1H3/t9-,12+/m1/s1
• InChIKey: UTWZIDWAEVETIF-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-(1H-tetrazol-1-ylacetyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6425575
• LogD (pH = 7.4): -0.64255756
• Log P: -0.6425574
• 摩尔折射率: 80.9427 cm^3
• 极化性: 26.111986 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.35
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3