1-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-2-oxoethyl)-1H-indole-3-carboxamide

• ChemBase编号: 404709
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1CC2(OC(=O)N(C2)C)CCC1)C(=O)N
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C19H22N4O4/c1-21-11-19(27-18(21)26)7-4-8-22(12-19)16(24)10-23-9-14(17(20)25)13-5-2-3-6-15(13)23/h2-3,5-6,9H,4,7-8,10-12H2,1H3,(H2,20,25)
• InChIKey: PXJARGHQZDXPRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.713106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34735513
• LogD (pH = 7.4): 0.3473553
• Log P: 0.3473553
• 摩尔折射率: 97.8655 cm^3
• 极化性: 38.460854 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 3