1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 434075
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)Cc2cnccc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O3/c1-29-21-8-3-7-20(23(21)30-2)16-26-12-5-9-24(17-26)10-13-27(18-24)22(28)14-19-6-4-11-25-15-19/h3-4,6-8,11,15H,5,9-10,12-14,16-18H2,1-2H3
• InChIKey: VTSLKVUVEHDOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(pyridin-3-yl)ethanone
• 别名: 7-(2,3-dimethoxybenzyl)-2-(3-pyridinylacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6308919
• LogD (pH = 7.4): 1.2198281
• Log P: 1.9906441
• 摩尔折射率: 117.1449 cm^3
• 极化性: 45.588955 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: 3.47
• LOG S: -2.55
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4