8-[(5-ethylpyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 602641
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C20H31N3O2/c1-3-17-5-6-18(21-14-17)15-22-10-7-20(8-11-22)13-19(24)23(16-20)9-4-12-25-2/h5-6,14H,3-4,7-13,15-16H2,1-2H3
• InChIKey: SUWZMRYGTAUZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-ethyl-2-pyridinyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8773845
• LogD (pH = 7.4): 0.7887964
• Log P: 1.189391
• 摩尔折射率: 100.0338 cm^3
• 极化性: 38.94152 Å^3
• 极化表面积: 45.67 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: 1.45
• LOG S: -1.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7