2-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 719649
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CN2Cc3c(C2)cccc3)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O3/c1-16(21)6-7-18(10-14(16)19)15(20)11-17-8-12-4-2-3-5-13(12)9-17/h2-5,14,19,21H,6-11H2,1H3/t14-,16-/m0/s1
• InChIKey: FGLLAILEVPNKDA-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-(1,3-dihydro-2H-isoindol-2-ylacetyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.228633
• LogD (pH = 7.4): -0.34587082
• Log P: -0.3073957
• 摩尔折射率: 80.3151 cm^3
• 极化性: 31.258902 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.86
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2