11-(2,3-dimethyl-1H-indole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 634668
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H32N4O/c1-16-17(2)23-20-7-6-18(14-19(16)20)21(27)26-11-5-10-25(4)22(15-26)8-12-24(3)13-9-22/h6-7,14,23H,5,8-13,15H2,1-4H3
• InChIKey: LYXKUUZKLODACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2,3-dimethyl-1H-indole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(2,3-dimethyl-1H-indole-5-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 17.125868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6093044
• LogD (pH = 7.4): 0.05041237
• Log P: 1.9406371
• 摩尔折射率: 112.4634 cm^3
• 极化性: 43.774918 Å^3
• 极化表面积: 42.58 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: 2.52
• LOG S: -4.04
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 1