1-methyl-4-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 426552
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C21H30N4O/c1-15-6-5-7-17-16(2)19(24(4)18(15)17)20(26)25-13-12-23(3)21(14-25)8-10-22-11-9-21/h5-7,22H,8-14H2,1-4H3
• InChIKey: WPGCUVIHVNDPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1,3,7-trimethyl-1H-indole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-(1,3,7-trimethylindole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9807167
• LogD (pH = 7.4): -0.5043452
• Log P: 1.9551667
• 摩尔折射率: 106.969 cm^3
• 极化性: 41.856316 Å^3
• 极化表面积: 40.51 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 1