2-butoxy-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 533952
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)COCCCC)CC1
• Canonical SMILES: CCCCOCC(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C16H31N3O2/c1-4-5-12-21-13-15(20)19-8-6-16(7-9-19)14-17(2)10-11-18(16)3/h4-14H2,1-3H3
• InChIKey: WSQRZHQMOGSCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-(butoxyacetyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 摩尔折射率: 85.9771 cm^3
• 极化性: 33.694153 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.822796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8327398
• LogD (pH = 7.4): -1.2296973
• Log P: 0.3645357

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.38