8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 527366
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2OCOc2cc1Cl)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H28ClN3O4/c1-2-29-25(32)30(20-11-17-5-3-4-6-18(17)12-20)24(31)26(29)7-9-28(10-8-26)15-19-13-22-23(14-21(19)27)34-16-33-22/h3-6,13-14,20H,2,7-12,15-16H2,1H3
• InChIKey: ZKEMNPIAXUPPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-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): 1.6708361
• LogD (pH = 7.4): 3.3128374
• Log P: 3.673434
• 摩尔折射率: 128.6107 cm^3
• 极化性: 49.972366 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.67
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3