(3aR,5S,6S,7aS)-2-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 335658
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C17H25N3O3/c1-9-2-3-13-12(4-9)16(19-18-13)17(23)20-7-10-5-14(21)15(22)6-11(10)8-20/h9-11,14-15,21-22H,2-8H2,1H3,(H,18,19)/t9?,10-,11+,14-,15-/m0/s1
• InChIKey: CKUHDYOKAKWACP-MJXINRCVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 11.259975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20804325
• LogD (pH = 7.4): 0.20808527
• Log P: 0.20814504
• 摩尔折射率: 87.0167 cm^3
• 极化性: 32.862427 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 1