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

• ChemBase编号: 596932
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCCN2Cc3c(C2)cccc3)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O3/c1-18(23)8-10-20(13-16(18)21)17(22)7-4-9-19-11-14-5-2-3-6-15(14)12-19/h2-3,5-6,16,21,23H,4,7-13H2,1H3/t16-,18+/m0/s1
• InChIKey: BKHVZLDHDBYLIC-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2558053
• LogD (pH = 7.4): -0.49087223
• Log P: 0.21827823
• 摩尔折射率: 89.7695 cm^3
• 极化性: 34.937317 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4