(3aR,7aS)-N-(1-methyl-1H-indazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 474903
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)Nc2cc3c(n(nc3)C)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C17H20N4O/c1-20-16-7-6-15(8-14(16)9-18-20)19-17(22)21-10-12-4-2-3-5-13(12)11-21/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,19,22)/t12-,13+
• InChIKey: MHOJUMMTFOEHPL-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-(1-methyl-1H-indazol-5-yl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-(1-methylindazol-5-yl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-(1-methyl-1H-indazol-5-yl)-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9707179
• LogD (pH = 7.4): 1.9707327
• Log P: 1.9707336
• 摩尔折射率: 99.6228 cm^3
• 极化性: 33.61012 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1