3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase编号: 478508
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H28N6O2/c1-23-12-8-20(9-13-23)15-25(11-5-10-24(20)2)18(27)14-26-19(28)16-6-3-4-7-17(16)21-22-26/h3-4,6-7H,5,8-15H2,1-2H3
• InChIKey: AKFWEHUXHSPGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC传统名: 3-(2-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-oxoethyl)-1,2,3-benzotriazin-4-one
• 别名: 3-[2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-2-oxoethyl]-1,2,3-benzotriazin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.533614
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6562855
• LogD (pH = 7.4): -1.0044773
• Log P: 0.9887073
• 摩尔折射率: 112.0342 cm^3
• 极化性: 40.859562 Å^3
• 极化表面积: 71.82 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.47
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2