(3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-cyclobutyl-4-methylpyrrolidin-3-ol

• ChemBase编号: 719616
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: [C@]1([C@@H](CN(C1)Cc1nc([nH]c1)CCCC)C)(C1CCC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H29N3O/c1-3-4-8-16-18-9-15(19-16)11-20-10-13(2)17(21,12-20)14-6-5-7-14/h9,13-14,21H,3-8,10-12H2,1-2H3,(H,18,19)/t13-,17+/m1/s1
• InChIKey: SPZGHOGMUCCGOB-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19383086
• LogD (pH = 7.4): 1.4875836
• Log P: 2.4767203
• 摩尔折射率: 85.0108 cm^3
• 极化性: 33.532257 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.83
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6