(3aR,7aS)-2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 352576
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C17H25N3O/c1-12(2)8-15-9-16(19(3)18-15)17(21)20-10-13-6-4-5-7-14(13)11-20/h4-5,9,12-14H,6-8,10-11H2,1-3H3/t13-,14+
• InChIKey: XPPPEIGSJRVPIZ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3817413
• LogD (pH = 7.4): 2.381825
• Log P: 2.3818262
• 摩尔折射率: 97.0793 cm^3
• 极化性: 32.054955 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3