1,4-dimethyl-9-{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 534234
• 分子式: C24H38N4
• 平均质量: 382.58532
• 单一同位素质量: 382.30964724
• SMILES: n1(c(c(c2c1cccc2)CN1CCC2(N(CCN(C2)C)C)CC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CN1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C24H38N4/c1-19(2)16-28-20(3)22(21-8-6-7-9-23(21)28)17-27-12-10-24(11-13-27)18-25(4)14-15-26(24)5/h6-9,19H,10-18H2,1-5H3
• InChIKey: FNKFOIXEAYPFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5324886
• LogD (pH = 7.4): 0.6494054
• Log P: 3.4786396
• 摩尔折射率: 120.8686 cm^3
• 极化性: 48.071125 Å^3
• 极化表面积: 14.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.36
• 极化表面积: 14.65 Å^2
• 可自由旋转的化学键: 4