3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 444850
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(N(CCN(C1)CCC(=O)NCc1ccc(cc1)C)C)CCC(=O)NCC2
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C21H32N4O2/c1-17-3-5-18(6-4-17)15-23-20(27)8-12-25-14-13-24(2)21(16-25)9-7-19(26)22-11-10-21/h3-6H,7-16H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: YTPWSANBVYICSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-N-[(4-methylphenyl)methyl]propanamide
• 别名: N-(4-methylbenzyl)-3-(1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.619929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6480439
• LogD (pH = 7.4): -1.240107
• Log P: 0.6992743
• 摩尔折射率: 107.909 cm^3
• 极化性: 41.884033 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.22
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5