2-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 756162
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H26N2O3/c1-3-15-13-20(11-9-19(15,2)24)17(22)8-10-21-12-14-6-4-5-7-16(14)18(21)23/h4-7,15,24H,3,8-13H2,1-2H3/t15-,19+/m0/s1
• InChIKey: OVMDZMNJDDILOF-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• 别名: 2-{3-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.608527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9003993
• LogD (pH = 7.4): 0.90039957
• Log P: 0.90039957
• 摩尔折射率: 93.2639 cm^3
• 极化性: 35.63222 Å^3
• 极化表面积: 60.85 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: 1.1
• LOG S: -2.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4