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

• ChemBase编号: 520454
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCO2)cc1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30N4O4/c34-27-29(12-16-31(17-13-29)19-23-9-10-25-26(18-23)37-21-36-25)33(15-11-22-6-2-1-3-7-22)28(35)32(27)20-24-8-4-5-14-30-24/h1-10,14,18H,11-13,15-17,19-21H2
• InChIKey: HQMKCZLDWMKDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzodioxol-5-ylmethyl)-1-(2-phenylethyl)-3-(2-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): 0.58298707
• LogD (pH = 7.4): 2.3735096
• Log P: 3.2011983
• 摩尔折射率: 138.011 cm^3
• 极化性: 53.82117 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7