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

• ChemBase编号: 579759
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: N1(C(=O)Cn2cncc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)Cn1cncc1
• InChI: InChI=1S/C11H17N3O2/c1-9-5-14(7-11(9,2)16)10(15)6-13-4-3-12-8-13/h3-4,8-9,16H,5-7H2,1-2H3/t9-,11+/m1/s1
• InChIKey: UVRRJOBZCGCBMZ-KOLCDFICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3089656
• LogD (pH = 7.4): -0.8445321
• Log P: -0.78515524
• 摩尔折射率: 59.5232 cm^3
• 极化性: 23.004412 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2