1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 604194
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H25N3O2/c1-12-9-19(11-16(12,21)14-4-3-5-14)15(20)7-6-13-8-17-18(2)10-13/h8,10,12,14,21H,3-7,9,11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: GMUJXSKJCWFEHS-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 1.010067
• LogD (pH = 7.4): 1.010169
• Log P: 1.0101705
• 摩尔折射率: 92.1935 cm^3
• 极化性: 31.375727 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4