3-(2-ethylbenzoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 850626
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1C(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H27N3O2/c1-3-15-7-4-5-8-16(15)17(23)22-13-9-19(10-14-22)18(24)20-11-6-12-21(19)2/h4-5,7-8H,3,6,9-14H2,1-2H3,(H,20,24)
• InChIKey: KPHWUYFVOBIFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.074412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9540856
• LogD (pH = 7.4): 0.7626237
• Log P: 1.2673331
• 摩尔折射率: 95.7628 cm^3
• 极化性: 36.458664 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: 0.9
• LOG S: -2.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2