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

• ChemBase编号: 482392
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: N1(C(=O)CC(F)(F)F)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CC(F)(F)F
• InChI: InChI=1S/C20H27F3N2O3/c1-27-16-6-3-5-15(18(16)28-2)12-24-9-4-7-19(13-24)8-10-25(14-19)17(26)11-20(21,22)23/h3,5-6H,4,7-14H2,1-2H3
• InChIKey: ZRXCPARCNJKGSN-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}-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3,3,3-trifluoropropan-1-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.866119
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.101563714
• LogD (pH = 7.4): 1.6691222
• Log P: 2.4389396
• 摩尔折射率: 100.1393 cm^3
• 极化性: 38.000557 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: 2.73
• LOG S: -2.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3