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

• ChemBase编号: 331688
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)C)CC(C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CC(C)C
• InChI: InChI=1S/C23H33N3O4/c1-16(2)13-26-21(27)23(24(4)22(26)28)7-9-25(10-8-23)14-17(3)11-18-5-6-19-20(12-18)30-15-29-19/h5-6,12,16-17H,7-11,13-15H2,1-4H3
• InChIKey: HXLXBSUEHQHDAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-isobutyl-1-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): -0.44603187
• LogD (pH = 7.4): 0.8291572
• Log P: 2.9422975
• 摩尔折射率: 114.2817 cm^3
• 极化性: 44.67897 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: 2.77
• LOG S: -2.73
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5