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

• ChemBase编号: 358645
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc3c(c(c(o3)C)c3ccccc3)cc1OC)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2oc(c(c2cc1OC)c1ccccc1)C)C
• InChI: InChI=1S/C27H31N3O4/c1-5-30-26(32)28(3)25(31)27(30)11-13-29(14-12-27)17-20-15-23-21(16-22(20)33-4)24(18(2)34-23)19-9-7-6-8-10-19/h6-10,15-16H,5,11-14,17H2,1-4H3
• InChIKey: DPNSZVJGVVWTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-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): 0.5521492
• LogD (pH = 7.4): 2.3262594
• Log P: 3.1816049
• 摩尔折射率: 131.2818 cm^3
• 极化性: 52.68663 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: 3.92
• LOG S: -5.1
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3