1-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)-1H-indole-3-carboxamide

• ChemBase编号: 495669
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1CC2(OC(=O)N(C2)C)CC1)C(=O)N
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C18H20N4O4/c1-20-10-18(26-17(20)25)6-7-21(11-18)15(23)9-22-8-13(16(19)24)12-4-2-3-5-14(12)22/h2-5,8H,6-7,9-11H2,1H3,(H2,19,24)
• InChIKey: PTOGFAUFMRAYQS-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[4.4]nonan-7-yl}-2-oxoethyl)-1H-indole-3-carboxamide
• IUPAC传统名: 1-(2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-2-oxoethyl)indole-3-carboxamide
• 别名: 1-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-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): -0.17000756
• LogD (pH = 7.4): -0.17000736
• Log P: -0.17000738
• 摩尔折射率: 93.2209 cm^3
• 极化性: 36.625553 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: 0.01
• LOG S: -3.12
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 3