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

• ChemBase编号: 841343
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CCC1)C)CCc1ccncc1
• InChI: InChI=1S/C17H24N2O2/c1-13-11-19(12-17(13,21)15-3-2-4-15)16(20)6-5-14-7-9-18-10-8-14/h7-10,13,15,21H,2-6,11-12H2,1H3/t13-,17+/m1/s1
• InChIKey: PADFWDVTKDRWCT-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]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[3-(4-pyridinyl)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): 1.2480721
• LogD (pH = 7.4): 1.3628968
• Log P: 1.364638
• 摩尔折射率: 81.1332 cm^3
• 极化性: 31.896091 Å^3
• 极化表面积: 53.43 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: 1.29
• LOG S: -1.1
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4