(3R,4R)-3-cyclobutyl-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 600847
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: [C@]1([C@@H](CN(C1)Cc1ncc[nH]1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H21N3O/c1-10-7-16(8-12-14-5-6-15-12)9-13(10,17)11-3-2-4-11/h5-6,10-11,17H,2-4,7-9H2,1H3,(H,14,15)/t10-,13+/m1/s1
• InChIKey: WJOBAIXLJASPDK-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-(1H-imidazol-2-ylmethyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.598819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4598143
• LogD (pH = 7.4): 0.15186538
• Log P: 0.7556771
• 摩尔折射率: 66.5904 cm^3
• 极化性: 26.243298 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 1.0
• LOG S: -0.76
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3