8-(2-butoxyacetyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 317458
• 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)Cc1ccncc1
• Canonical SMILES: CCCCOCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H31N3O3/c1-2-3-13-27-15-20(26)23-12-4-8-21(16-23)9-5-19(25)24(17-21)14-18-6-10-22-11-7-18/h6-7,10-11H,2-5,8-9,12-17H2,1H3
• InChIKey: RRDZRWHARBZULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-butoxyacetyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-butoxyacetyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(butoxyacetyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.818447
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.004489
• LogD (pH = 7.4): 1.1124731
• Log P: 1.1140928
• 摩尔折射率: 104.0501 cm^3
• 极化性: 40.55021 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 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
• 可自由旋转的化学键: 7