1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenoxybutan-1-one

• ChemBase编号: 505447
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCCOc1ccccc1
• InChI: InChI=1S/C18H25NO3/c1-14-12-19(13-18(14,21)15-9-10-15)17(20)8-5-11-22-16-6-3-2-4-7-16/h2-4,6-7,14-15,21H,5,8-13H2,1H3/t14-,18+/m1/s1
• InChIKey: GCTSMMSWCJHVMH-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]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-phenoxybutan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4-phenoxybutanoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9014105
• LogD (pH = 7.4): 1.9014106
• Log P: 1.9014107
• 摩尔折射率: 84.7827 cm^3
• 极化性: 33.474285 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6