4-[3-(dimethylamino)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 448473
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-21(2)16-6-4-5-15(13-16)18(25)23-12-11-22(3)19(14-23)8-7-17(24)20-10-9-19/h4-6,13H,7-12,14H2,1-3H3,(H,20,24)
• InChIKey: AGDSKXKDZHQHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(dimethylamino)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(dimethylamino)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(dimethylamino)benzoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.398199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.858219
• LogD (pH = 7.4): -0.10269827
• Log P: 0.51876295
• 摩尔折射率: 100.1226 cm^3
• 极化性: 37.678207 Å^3
• 极化表面积: 55.89 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: -0.14
• LOG S: -2.9
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2