3-benzyl-8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 766107
• 分子式: C26H26ClN3O3
• 平均质量: 463.95594
• 单一同位素质量: 463.16626939
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C)Cc1ccccc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C26H26ClN3O3/c1-28-25(32)30(17-19-7-3-2-4-8-19)24(31)26(28)13-15-29(16-14-26)18-20-11-12-23(33-20)21-9-5-6-10-22(21)27/h2-12H,13-18H2,1H3
• InChIKey: GTFHVLXGCOWXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-{[5-(2-chlorophenyl)-2-furyl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95722795
• LogD (pH = 7.4): 2.68152
• Log P: 3.932549
• 摩尔折射率: 127.765 cm^3
• 极化性: 50.510845 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.44
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5