7-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 568367
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)CN2CC3(OC(=O)N(C3)C)CC2)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H21N3O3/c1-18-11-17(23-16(18)22)7-9-19(12-17)10-15(21)20-8-6-13-4-2-3-5-14(13)20/h2-5H,6-12H2,1H3
• InChIKey: QKLHOGVJJULWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 17.541466
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8978084
• LogD (pH = 7.4): 0.4375971
• Log P: 0.5716849
• 摩尔折射率: 85.1766 cm^3
• 极化性: 33.039597 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.86
• LOG S: -3.09
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2