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

• ChemBase编号: 550366
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H24FNO2/c1-13-11-20(12-18(13,22)15-5-3-6-15)17(21)9-8-14-4-2-7-16(19)10-14/h2,4,7,10,13,15,22H,3,5-6,8-9,11-12H2,1H3/t13-,18+/m1/s1
• InChIKey: PNQUKTNQGQTUKU-ACJLOTCBSA-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-(3-fluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-1-[3-(3-fluorophenyl)propanoyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.725012
• LogD (pH = 7.4): 2.725012
• Log P: 2.7250123
• 摩尔折射率: 83.5065 cm^3
• 极化性: 32.45942 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4