9-ethyl-1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 651231
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: C12(N(CCN(C1)C1CCOCC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C1CCOCC1
• InChI: InChI=1S/C17H31N3O2/c1-3-19-9-8-17(7-4-16(19)21)14-20(11-10-18(17)2)15-5-12-22-13-6-15/h15H,3-14H2,1-2H3
• InChIKey: JWDGVRQSWMLXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(tetrahydro-2H-pyran-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5110145
• LogD (pH = 7.4): -2.1848013
• Log P: -0.12867956
• 摩尔折射率: 88.8731 cm^3
• 极化性: 34.80766 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2