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

• ChemBase编号: 658830
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: N1(C(=O)Cn2nncn2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)Cn1nncn1
• InChI: InChI=1S/C11H19N5O2/c1-8(2)11(18)6-15(4-9(11)3)10(17)5-16-13-7-12-14-16/h7-9,18H,4-6H2,1-3H3/t9-,11-/m1/s1
• InChIKey: XLTNMWRMCOMAED-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.119747475
• LogD (pH = 7.4): -0.11974759
• Log P: -0.11974747
• 摩尔折射率: 77.8344 cm^3
• 极化性: 24.986216 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: 0.5
• LOG S: -1.48
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3