7-[(2,3-dimethoxyphenyl)methyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 669597
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1=O)CCN(C2)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-29-22-11-6-10-21(23(22)30-2)18-27-15-7-13-25(24(27)28)14-17-26(19-25)16-12-20-8-4-3-5-9-20/h3-6,8-11H,7,12-19H2,1-2H3
• InChIKey: BUBHLRLSKLWNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.100827746
• LogD (pH = 7.4): 0.9779645
• Log P: 3.5643435
• 摩尔折射率: 119.5076 cm^3
• 极化性: 46.418015 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: 3.45
• LOG S: -3.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5