9-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 469296
• 分子式: C19H28ClN5
• 平均质量: 361.91212
• 单一同位素质量: 361.2033236
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C19H28ClN5/c1-22-11-12-23(2)19(14-22)7-9-25(10-8-19)13-16-18-15(20)5-4-6-17(18)24(3)21-16/h4-6H,7-14H2,1-3H3
• InChIKey: NVQRSXUXFDIPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(4-chloro-1-methylindazol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1,4-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): -3.6581964
• LogD (pH = 7.4): -0.5459649
• Log P: 1.8445915
• 摩尔折射率: 115.5052 cm^3
• 极化性: 41.66938 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.61
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 2