2-methyl-3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 820675
• 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)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C19H27N3O2/c1-13-16(17-14(20-13)5-3-6-15(17)23)18(24)22-9-4-7-19(12-22)8-10-21(2)11-19/h20H,3-12H2,1-2H3
• InChIKey: NNGMZLRERPBIBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.903788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5311201
• LogD (pH = 7.4): 0.24150147
• Log P: 1.1704385
• 摩尔折射率: 95.9201 cm^3
• 极化性: 35.976048 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 0.19
• LOG S: -3.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1