1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 640822
• 分子式: C21H29F3N2O3
• 平均质量: 414.4617696
• 单一同位素质量: 414.21302746
• SMILES: N1(C(=O)CCC(F)(F)F)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C21H29F3N2O3/c1-28-17-6-3-5-16(19(17)29-2)13-25-11-4-8-20(14-25)10-12-26(15-20)18(27)7-9-21(22,23)24/h3,5-6H,4,7-15H2,1-2H3
• InChIKey: FTUICHASAHRRDU-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}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(4,4,4-trifluorobutanoyl)-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): 0.16874053
• LogD (pH = 7.4): 1.9395736
• Log P: 2.7092428
• 摩尔折射率: 104.5911 cm^3
• 极化性: 39.82229 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4