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

• ChemBase编号: 644949
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1(C(=O)Cn2cncc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1cncc1
• InChI: InChI=1S/C13H19N3O2/c1-10-6-16(8-13(10,18)11-2-3-11)12(17)7-15-5-4-14-9-15/h4-5,9-11,18H,2-3,6-8H2,1H3/t10-,13+/m1/s1
• InChIKey: HEZIJKJQERHIEI-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8851962
• LogD (pH = 7.4): -0.4207628
• Log P: -0.3613859
• 摩尔折射率: 66.7166 cm^3
• 极化性: 25.953613 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.08
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3