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

• ChemBase编号: 531233
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c(o3)C)c3ccccc3)cc1OC)CC2)C)C(C)C
• Canonical SMILES: COc1cc2c(cc1CN1CCC3(CC1)N(C)C(=O)N(C3=O)C(C)C)oc(c2c1ccccc1)C
• InChI: InChI=1S/C28H33N3O4/c1-18(2)31-26(32)28(29(4)27(31)33)11-13-30(14-12-28)17-21-15-24-22(16-23(21)34-5)25(19(3)35-24)20-9-7-6-8-10-20/h6-10,15-16,18H,11-14,17H2,1-5H3
• InChIKey: QFGMUCXARKIJKV-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-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): 0.94937444
• LogD (pH = 7.4): 2.7234654
• Log P: 3.5981798
• 摩尔折射率: 135.7006 cm^3
• 极化性: 54.531242 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.7
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3