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

• ChemBase编号: 427105
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C21H24N2O3S/c1-14-8-11-27-20(14)17-6-9-22(13-18(17)24)19(25)7-10-23-12-15-4-2-3-5-16(15)21(23)26/h2-5,8,11,17-18,24H,6-7,9-10,12-13H2,1H3/t17-,18-/m1/s1
• InChIKey: CMUMQEDKPANUPN-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.314551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.078413
• LogD (pH = 7.4): 2.0784132
• Log P: 2.0784132
• 摩尔折射率: 105.9404 cm^3
• 极化性: 40.1248 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: 2.31
• LOG S: -3.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4