8-(2-butoxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 565223
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COCCCC)CCC2)Cc1ncccc1
• Canonical SMILES: CCCCOCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H31N3O3/c1-2-3-13-27-15-20(26)23-12-6-9-21(16-23)10-8-19(25)24(17-21)14-18-7-4-5-11-22-18/h4-5,7,11H,2-3,6,8-10,12-17H2,1H3
• InChIKey: RRMAQJWIWFJRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-butoxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-butoxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(butoxyacetyl)-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.818447
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1778783
• LogD (pH = 7.4): 1.1953372
• Log P: 1.1955646
• 摩尔折射率: 103.5279 cm^3
• 极化性: 40.551304 Å^3
• 极化表面积: 62.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.03
• 极化表面积: 62.74 Å^2