1-[4-(2,2-dimethylpent-4-en-1-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethan-1-one

• ChemBase编号: 672334
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: C12(N(CCN(C1)CC(CC=C)(C)C)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)CC(CC=C)(C)C
• InChI: InChI=1S/C19H35N3O2/c1-6-7-18(2,3)15-21-13-12-20(4)19(16-21)8-10-22(11-9-19)17(23)14-24-5/h6H,1,7-16H2,2-5H3
• InChIKey: SVMMROAHYUKTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,2-dimethylpent-4-en-1-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(2,2-dimethylpent-4-en-1-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
• 别名: 4-(2,2-dimethylpent-4-en-1-yl)-9-(methoxyacetyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1818771
• LogD (pH = 7.4): -1.0540998
• Log P: 1.24809
• 摩尔折射率: 99.4919 cm^3
• 极化性: 38.979473 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6