1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 714806
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CCCn2nc(cc2C)C)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N3O3/c1-11-6-12(2)20(18-11)5-3-4-17(23)19-9-13-7-15(21)16(22)8-14(13)10-19/h6,13-16,21-22H,3-5,7-10H2,1-2H3/t13-,14+,15+,16-
• InChIKey: OCWIOPVKAPOQEK-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (3aR*,5R*,6S*,7aS*)-2-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5274253
• LogD (pH = 7.4): -0.52440226
• Log P: -0.52436346
• 摩尔折射率: 98.7722 cm^3
• 极化性: 33.7812 Å^3
• 极化表面积: 78.59 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: 0.22
• LOG S: -3.04
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4