3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 430226
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H27N3O2/c1-13-16(17-14(21-13)3-2-4-15(17)23)18(24)22-11-7-19(8-12-22)5-9-20-10-6-19/h20-21H,2-12H2,1H3
• InChIKey: VBJFHWNIKGCRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.916119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3107996
• LogD (pH = 7.4): -1.8376132
• Log P: 0.7917365
• 摩尔折射率: 95.5344 cm^3
• 极化性: 35.97605 Å^3
• 极化表面积: 65.2 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: 3
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.83
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1