8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 592155
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)Cc1ccccc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)C
• InChI: InChI=1S/C26H31N3O4/c1-19(14-21-8-9-22-23(15-21)33-18-32-22)16-28-12-10-26(11-13-28)24(30)27(2)25(31)29(26)17-20-6-4-3-5-7-20/h3-9,15,19H,10-14,16-18H2,1-2H3
• InChIKey: LYTIHONHMBMDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-benzyl-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.039536554
• LogD (pH = 7.4): 1.3313162
• Log P: 3.4224672
• 摩尔折射率: 125.1501 cm^3
• 极化性: 48.735935 Å^3
• 极化表面积: 62.32 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: 3.25
• LOG S: -3.37
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6