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

• ChemBase编号: 365369
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H29N3O4/c1-10(22-12(3)19(13(4)23)11(2)20-22)5-18(26)21-8-14-6-16(24)17(25)7-15(14)9-21/h10,14-17,24-25H,5-9H2,1-4H3/t10?,14-,15+,16-,17-/m0/s1
• InChIKey: XSICVEDNYBMUDM-KQBBXRFXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: 1-(1-{3-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1-methyl-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.8812475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8393911
• LogD (pH = 7.4): -0.83880967
• Log P: -0.8388021
• 摩尔折射率: 108.8388 cm^3
• 极化性: 37.545918 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.34
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4