1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 416956
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C19H27N3O2/c1-15-5-3-4-6-16(15)13-18(24)22-12-11-21(2)19(14-22)8-7-17(23)20-10-9-19/h3-6H,7-14H2,1-2H3,(H,20,23)
• InChIKey: ZQGGKTNKMHQWTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(2-methylphenyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-methylphenyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.52113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5903312
• LogD (pH = 7.4): 0.17673516
• Log P: 0.9043059
• 摩尔折射率: 94.7866 cm^3
• 极化性: 36.6747 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2