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

• ChemBase编号: 430675
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1nn(c2c1cccc2)C)C
• InChI: InChI=1S/C19H27N5O/c1-21-12-13-22(2)19(14-21)8-10-24(11-9-19)18(25)17-15-6-4-5-7-16(15)23(3)20-17/h4-7H,8-14H2,1-3H3
• InChIKey: QJRZKEOLTMVOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-(1-methyl-1H-indazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-(1-methylindazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-[(1-methyl-1H-indazol-3-yl)carbonyl]-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): -2.2736871
• LogD (pH = 7.4): -0.6526733
• Log P: 0.9015209
• 摩尔折射率: 111.1797 cm^3
• 极化性: 39.265923 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: -0.03
• LOG S: -2.97
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 1