2-(2,6-dimethoxypyridine-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 715133
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(OC)ccc4)CCC3)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C24H31N3O4/c1-29-19-7-4-6-18(14-19)15-26-12-5-10-24(16-26)11-13-27(17-24)23(28)20-8-9-21(30-2)25-22(20)31-3/h4,6-9,14H,5,10-13,15-17H2,1-3H3
• InChIKey: GJFAGBMIHPXPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridine-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2,6-dimethoxypyridine-3-carbonyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.16805187
• LogD (pH = 7.4): 1.9196515
• Log P: 3.0417225
• 摩尔折射率: 120.1837 cm^3
• 极化性: 46.06629 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.18
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 3