2-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 369745
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)24-11-6-9-20(19(24)26)10-12-23(13-20)18(25)17-15-7-4-5-8-16(15)22(3)21-17/h14H,4-13H2,1-3H3
• InChIKey: QHOSTKNVRPSQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.026585
• LogD (pH = 7.4): 2.0265884
• Log P: 2.0265884
• 摩尔折射率: 112.7552 cm^3
• 极化性: 38.24877 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2