9-[(6-ethoxypyridin-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 689519
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cnc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C18H30N4O/c1-4-23-17-6-5-16(13-19-17)14-22-9-7-18(8-10-22)15-20(2)11-12-21(18)3/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: VVHVPVORJCFBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(6-ethoxypyridin-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(6-ethoxypyridin-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(6-ethoxypyridin-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.7625446
• LogD (pH = 7.4): -1.5828611
• Log P: 1.2882588
• 摩尔折射率: 95.3599 cm^3
• 极化性: 37.17787 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.72
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4