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

• ChemBase编号: 401624
• 分子式: C16H21NO3
• 平均质量: 275.34284
• 单一同位素质量: 275.15214354
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)COc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)COc1ccccc1
• InChI: InChI=1S/C16H21NO3/c1-12-9-17(11-16(12,19)13-7-8-13)15(18)10-20-14-5-3-2-4-6-14/h2-6,12-13,19H,7-11H2,1H3/t12-,16+/m1/s1
• InChIKey: UUJQCFSIELCIHP-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3757368
• LogD (pH = 7.4): 1.3757366
• Log P: 1.3757368
• 摩尔折射率: 75.3283 cm^3
• 极化性: 29.794374 Å^3
• 极化表面积: 49.77 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: 1.34
• LOG S: -2.35
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4