2-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 504268
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H31N3O2/c1-15-18(19-16(22-15)5-3-6-17(19)25)20(26)24-13-9-21(10-14-24)7-4-11-23(2)12-8-21/h22H,3-14H2,1-2H3
• InChIKey: MAKOJGPFIFAMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.912046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7228699
• LogD (pH = 7.4): -0.91985637
• Log P: 1.6477668
• 摩尔折射率: 105.4301 cm^3
• 极化性: 39.65609 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: 0.85
• LOG S: -2.53
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1