4-(1,5-dimethyl-1H-indazole-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 504076
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H29N5O/c1-15-5-6-17-16(13-15)18(21-24(17)4)19(26)25-12-11-23(3)20(14-25)7-9-22(2)10-8-20/h5-6,13H,7-12,14H2,1-4H3
• InChIKey: QPHHVDRITWDWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,5-dimethyl-1H-indazole-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(1,5-dimethylindazole-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3982277
• LogD (pH = 7.4): -0.18336792
• Log P: 1.4149423
• 摩尔折射率: 116.2209 cm^3
• 极化性: 41.030262 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 1