2-[2-methyl-3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 727596
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(c(c2c1cccc2)CN1CC2(C(=O)N(CCC2)C)CC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H28N4O2/c1-15-17(16-6-3-4-7-18(16)25(15)13-19(22)26)12-24-11-9-21(14-24)8-5-10-23(2)20(21)27/h3-4,6-7H,5,8-14H2,1-2H3,(H2,22,26)
• InChIKey: ZMIWFFYWCVJFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)indol-1-yl]acetamide
• 别名: 2-{2-methyl-3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.196953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4242013
• LogD (pH = 7.4): -1.8101645
• Log P: 1.0595917
• 摩尔折射率: 106.2533 cm^3
• 极化性: 41.875755 Å^3
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.85
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 4