1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5-phenylpentan-1-one

• ChemBase编号: 555187
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C(=O)CCCCc2ccccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCCCc1ccccc1
• InChI: InChI=1S/C17H25NO2/c1-14-12-18(13-17(14,2)20)16(19)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,20H,6-7,10-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: KQVJNNUDXVRAFW-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-5-phenylpentan-1-one
• 别名: (3R*,4R*)-3,4-dimethyl-1-(5-phenylpentanoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6031094
• LogD (pH = 7.4): 2.6031096
• Log P: 2.6031096
• 摩尔折射率: 80.6977 cm^3
• 极化性: 31.60923 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.52
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5