1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 769745
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCCn1ccnc1C
• InChI: InChI=1S/C17H27N3O2/c1-13-11-20(12-17(13,22)15-5-3-6-15)16(21)7-4-9-19-10-8-18-14(19)2/h8,10,13,15,22H,3-7,9,11-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: CWZTVINKDTUMHO-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2809884
• LogD (pH = 7.4): 0.48685443
• Log P: 0.73192143
• 摩尔折射率: 85.2127 cm^3
• 极化性: 33.223846 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5