3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 733892
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(c(c(cc1C)C)C(=O)C)C)CC2
• Canonical SMILES: Cc1cc(C)c(c(c1CN1CCC2(CC1)N(C)CCCNC2=O)C)C(=O)C
• InChI: InChI=1S/C22H33N3O2/c1-15-13-16(2)20(18(4)26)17(3)19(15)14-25-11-7-22(8-12-25)21(27)23-9-6-10-24(22)5/h13H,6-12,14H2,1-5H3,(H,23,27)
• InChIKey: MNQADCVWLHKKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(3-acetyl-2,4,6-trimethylbenzyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.372199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3270574
• LogD (pH = 7.4): 0.9212018
• Log P: 2.0506592
• 摩尔折射率: 111.3179 cm^3
• 极化性: 42.417206 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3