2-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 711823
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-21-9-4-7-20(19(21)25)8-10-23(13-20)18(24)17-12-14-11-15(26-3)5-6-16(14)22(17)2/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: IYOJELXSLOIWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-methoxy-1-methylindole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3079149
• LogD (pH = 7.4): 1.3079152
• Log P: 1.3079152
• 摩尔折射率: 99.8666 cm^3
• 极化性: 38.970886 Å^3
• 极化表面积: 54.78 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: 3
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.11
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2