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

• ChemBase编号: 413408
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(C(=O)COCc2ccccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)COCc1ccccc1
• InChI: InChI=1S/C15H21NO3/c1-12-8-16(11-15(12,2)18)14(17)10-19-9-13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: CANHOGGNFWXAIW-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(benzyloxy)acetyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98541546
• LogD (pH = 7.4): 0.9854154
• Log P: 0.98541546
• 摩尔折射率: 73.2388 cm^3
• 极化性: 28.690802 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: 1.68
• LOG S: -2.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4