3-methyl-7-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 320643
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C18H23N3O4/c1-11-14(15-12(19-11)5-3-6-13(15)22)16(23)21-8-4-7-18(10-21)9-20(2)17(24)25-18/h19H,3-10H2,1-2H3
• InChIKey: YUVGBDZITMWPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.899356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7052942
• LogD (pH = 7.4): 0.70528245
• Log P: 0.7052945
• 摩尔折射率: 92.1842 cm^3
• 极化性: 34.585793 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.47
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 1