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

• ChemBase编号: 495157
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCc1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCc1ccccc1C
• InChI: InChI=1S/C18H25NO2/c1-13-5-3-4-6-15(13)7-10-17(20)19-11-14(2)18(21,12-19)16-8-9-16/h3-6,14,16,21H,7-12H2,1-2H3/t14-,18+/m1/s1
• InChIKey: NUVWBHUSBZFPQI-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(2-methylphenyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6511629
• LogD (pH = 7.4): 2.6511629
• Log P: 2.651163
• 摩尔折射率: 83.7303 cm^3
• 极化性: 32.719433 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: 2.68
• LOG S: -3.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4