8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 355207
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)CCO2)CC(C)C
• InChI: InChI=1S/C28H35N3O4/c1-20(2)17-31-27(33)30(19-21-4-7-24(34-3)8-5-21)26(32)28(31)11-13-29(14-12-28)18-22-6-9-25-23(16-22)10-15-35-25/h4-9,16,20H,10-15,17-19H2,1-3H3
• InChIKey: UZIVZRPNHALXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-isobutyl-3-(4-methoxybenzyl)-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): 0.77163184
• LogD (pH = 7.4): 2.5178192
• Log P: 3.6698804
• 摩尔折射率: 135.5358 cm^3
• 极化性: 52.412735 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.32
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5