9-ethyl-1-methyl-4-(pyridine-3-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 676013
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)c1cnccc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H26N4O3S/c1-3-20-10-8-17(7-6-16(20)22)14-21(12-11-19(17)2)25(23,24)15-5-4-9-18-13-15/h4-5,9,13H,3,6-8,10-12,14H2,1-2H3
• InChIKey: GUBLPUSCHCVZMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(pyridine-3-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(pyridine-3-sulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(pyridin-3-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8084991
• LogD (pH = 7.4): -0.57244617
• Log P: -0.47107884
• 摩尔折射率: 96.2619 cm^3
• 极化性: 38.11524 Å^3
• 极化表面积: 73.82 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2