7-(2-methoxyethyl)-2-[(6-methoxypyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 568144
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(nc1)OC
• InChI: InChI=1S/C18H27N3O3/c1-23-11-10-21-8-3-6-18(17(21)22)7-9-20(14-18)13-15-4-5-16(24-2)19-12-15/h4-5,12H,3,6-11,13-14H2,1-2H3
• InChIKey: WKJHDOGBTWNILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(6-methoxypyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(6-methoxypyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(6-methoxypyridin-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0778773
• LogD (pH = 7.4): -0.4197793
• Log P: 1.03869
• 摩尔折射率: 92.8769 cm^3
• 极化性: 36.024567 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6