1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one

• ChemBase编号: 624370
• 分子式: C18H23F2NO2
• 平均质量: 323.3775264
• 单一同位素质量: 323.16968542
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)CCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H23F2NO2/c1-12-10-21(11-18(12,23)14-3-2-4-14)17(22)8-6-13-5-7-15(19)9-16(13)20/h5,7,9,12,14,23H,2-4,6,8,10-11H2,1H3/t12-,18+/m1/s1
• InChIKey: KUNAPAPRJRZVRI-XIKOKIGWSA-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-(2,4-difluorophenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2,4-difluorophenyl)propan-1-one
• 别名: (3R*,4R*)-3-cyclobutyl-1-[3-(2,4-difluorophenyl)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): 2.867714
• LogD (pH = 7.4): 2.8677142
• Log P: 2.8677142
• 摩尔折射率: 83.7229 cm^3
• 极化性: 32.17645 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: 2.92
• LOG S: -4.05
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4