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

• ChemBase编号: 623298
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H24N4O3/c1-22-10-7-20-18(25)19(22)5-8-23(9-6-19)17(24)16-12-13-11-14(26-2)3-4-15(13)21-16/h3-4,11-12,21H,5-10H2,1-2H3,(H,20,25)
• InChIKey: UVHCAZVPQNTRBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.63931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1909654
• LogD (pH = 7.4): 0.01673189
• Log P: 0.11047518
• 摩尔折射率: 98.6824 cm^3
• 极化性: 38.73836 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.25
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2