3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 319668
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H32N4O2/c1-15-18(19-16(22-15)6-4-7-17(19)26)20(27)25-11-5-10-24(3)21(14-25)8-12-23(2)13-9-21/h22H,4-14H2,1-3H3
• InChIKey: MJYGUXXHGLMCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.901473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0590734
• LogD (pH = 7.4): -0.67989033
• Log P: 0.48031035
• 摩尔折射率: 109.3947 cm^3
• 极化性: 41.183884 Å^3
• 极化表面积: 59.65 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: 0.51
• LOG S: -2.35
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1