4-(1,7-dimethyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 514881
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H30N4O2/c1-16-6-5-7-17-14-18(25(4)20(16)17)21(28)26-13-12-24(3)22(15-26)9-8-19(27)23(2)11-10-22/h5-7,14H,8-13,15H2,1-4H3
• InChIKey: ZWBYIBYUDMPLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,7-dimethyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1,7-dimethylindole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76895154
• LogD (pH = 7.4): 0.9296561
• Log P: 1.3902557
• 摩尔折射率: 111.4926 cm^3
• 极化性: 43.432426 Å^3
• 极化表面积: 48.79 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: 0
• Log P: 1.12
• LOG S: -2.94
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 1