8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 718320
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c(o3)C)c3ccccc3)cc1OC)CC2)C)CC(C)C
• Canonical SMILES: COc1cc2c(cc1CN1CCC3(CC1)N(C)C(=O)N(C3=O)CC(C)C)oc(c2c1ccccc1)C
• InChI: InChI=1S/C29H35N3O4/c1-19(2)17-32-27(33)29(30(4)28(32)34)11-13-31(14-12-29)18-22-15-25-23(16-24(22)35-5)26(20(3)36-25)21-9-7-6-8-10-21/h6-10,15-16,19H,11-14,17-18H2,1-5H3
• InChIKey: LEHKPQJNZNILMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methyl-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4202945
• LogD (pH = 7.4): 3.1943855
• Log P: 4.0691
• 摩尔折射率: 140.2774 cm^3
• 极化性: 56.376003 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.81
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4