1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 743713
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N4O2/c1-15-17(16-5-3-4-6-18(16)23-15)13-20(27)25-12-11-24(2)21(14-25)8-7-19(26)22-10-9-21/h3-6,23H,7-14H2,1-2H3,(H,22,26)
• InChIKey: WJXMCLFPKNLZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-methyl-1H-indol-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• LogD (pH = 5.5): -1.7846014
• LogD (pH = 7.4): -0.019698396
• Log P: 0.6892078
• 摩尔折射率: 105.9816 cm^3
• 极化性: 41.877735 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.547695
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 1.02
• LOG S: -2.76
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2