1-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 726406
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-32-14-13-28-24(30)26(29(25(28)31)19-20-5-3-2-4-6-20)9-11-27(12-10-26)18-21-7-8-22-23(17-21)34-16-15-33-22/h2-8,17H,9-16,18-19H2,1H3
• InChIKey: QXCDGZBUSVKFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-methoxyethyl)-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): -0.47558048
• LogD (pH = 7.4): 1.2985455
• Log P: 2.1671882
• 摩尔折射率: 127.5565 cm^3
• 极化性: 49.516125 Å^3
• 极化表面积: 71.55 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: 2.75
• LOG S: -3.03
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6