9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 519297
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-3-23-11-10-20(9-8-17(23)25)14-24(13-12-22(20)2)19(26)18-15-6-4-5-7-16(15)27-21-18/h3-14H2,1-2H3
• InChIKey: DMHTZWAGXHSKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

Provided by Chembridge

• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87698466
• LogD (pH = 7.4): 0.68693155
• Log P: 0.9579467
• 摩尔折射率: 103.923 cm^3
• 极化性: 39.054516 Å^3
• 极化表面积: 69.89 Å^2