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

• ChemBase编号: 674972
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)Cc2ccccc2)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-29-22-11-6-10-21(24(22)30-2)17-26-14-7-12-25(18-26)13-15-27(19-25)23(28)16-20-8-4-3-5-9-20/h3-6,8-11H,7,12-19H2,1-2H3
• InChIKey: LLGFYAVIOQSWRY-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-phenylethan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-phenylethanone
• 别名: 7-(2,3-dimethoxybenzyl)-2-(phenylacetyl)-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): 0.6678145
• LogD (pH = 7.4): 2.4386475
• Log P: 3.2083166
• 摩尔折射率: 119.3018 cm^3
• 极化性: 46.494156 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.47
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4