4-(benzyloxy)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one

• ChemBase编号: 424348
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)CCCOCc2ccccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCCOCc1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-14-11-18(13-17(14,2)20)16(19)9-6-10-21-12-15-7-4-3-5-8-15/h3-5,7-8,14,20H,6,9-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: QSTREAURNPNNNO-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
• 别名: (3R*,4R*)-1-[4-(benzyloxy)butanoyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.94
• 极化表面积: 49.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.369442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5110892
• LogD (pH = 7.4): 1.5110893
• Log P: 1.5110894
• 摩尔折射率: 82.6932 cm^3
• 极化性: 32.371067 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6