(3aR,5S,6S,7aS)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 523480
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H25N3O2/c1-3-4-19-10-14(11(2)17-19)9-18-7-12-5-15(20)16(21)6-13(12)8-18/h3,10,12-13,15-16,20-21H,1,4-9H2,2H3/t12-,13+,15-,16-/m0/s1
• InChIKey: GUVNKBMAGDHJIS-XRGAULLZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5147398
• LogD (pH = 7.4): -0.75306976
• Log P: 0.30465505
• 摩尔折射率: 94.1733 cm^3
• 极化性: 32.059628 Å^3
• 极化表面积: 61.52 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: -0.12
• LOG S: -0.21
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4