9-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 405021
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC2(C(=O)NCCN2C)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C20H26N4O2/c1-13-14(2)22-17-15(13)5-4-6-16(17)18(25)24-10-7-20(8-11-24)19(26)21-9-12-23(20)3/h4-6,22H,7-12H2,1-3H3,(H,21,26)
• InChIKey: ZFBZSUPVRMEZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2,3-dimethyl-1H-indole-7-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.059221
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18259268
• LogD (pH = 7.4): 0.978635
• Log P: 1.061128
• 摩尔折射率: 102.5326 cm^3
• 极化性: 39.744083 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 1