2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethan-1-one

• ChemBase编号: 429052
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: C12(N(CCN(C1)CC1COCC1)C)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CN(CCN2C)CC1COCC1
• InChI: InChI=1S/C17H31N3O3/c1-18-8-9-19(11-15-3-10-23-12-15)14-17(18)4-6-20(7-5-17)16(21)13-22-2/h15H,3-14H2,1-2H3
• InChIKey: LSWLLJQXAGRDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1-methyl-4-(oxolan-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-9-yl]ethanone
• 别名: 9-(methoxyacetyl)-1-methyl-4-(tetrahydrofuran-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.835945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3548913
• LogD (pH = 7.4): -3.1548436
• Log P: -0.9405884
• 摩尔折射率: 90.6972 cm^3
• 极化性: 35.510597 Å^3
• 极化表面积: 45.25 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: -0.41
• LOG S: -2.53
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4