1-{7-[(6-ethoxypyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one

• ChemBase编号: 777502
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)C(C)C)CC2(CN(Cc3cnc(cc3)OCC)CCC2)CC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCCC2(C1)CCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-4-25-18-7-6-17(12-21-18)13-22-10-5-8-20(14-22)9-11-23(15-20)19(24)16(2)3/h6-7,12,16H,4-5,8-11,13-15H2,1-3H3
• InChIKey: UQTFFMKJFFXVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(6-ethoxypyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{7-[(6-ethoxypyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one
• 别名: 7-[(6-ethoxypyridin-3-yl)methyl]-2-isobutyryl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.039376177
• LogD (pH = 7.4): 1.8037887
• Log P: 2.508763
• 摩尔折射率: 100.2233 cm^3
• 极化性: 39.00609 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5