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

• ChemBase编号: 643767
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)C)Cc1cnccc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O4/c1-18(12-19-5-6-21-22(13-19)33-17-32-21)15-28-10-7-25(8-11-28)23(30)29(24(31)27(25)2)16-20-4-3-9-26-14-20/h3-6,9,13-14,18H,7-8,10-12,15-17H2,1-2H3
• InChIKey: BSVHXIBFRPNZKN-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-methyl-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2552665
• LogD (pH = 7.4): 0.09065354
• Log P: 2.204795
• 摩尔折射率: 122.9932 cm^3
• 极化性: 47.848343 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.96
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6