1-methoxy-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 754850
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c12c(c(oc1cc(c(c2)OC)CN1CCC2(N(C(=O)CC2)OC)CC1)C)c1ccccc1
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1cc2oc(c(c2cc1OC)c1ccccc1)C
• InChI: InChI=1S/C26H30N2O4/c1-18-25(19-7-5-4-6-8-19)21-16-22(30-2)20(15-23(21)32-18)17-27-13-11-26(12-14-27)10-9-24(29)28(26)31-3/h4-8,15-16H,9-14,17H2,1-3H3
• InChIKey: JWKCGOUBHRQTGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-methoxy-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-methoxy-8-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8488079
• LogD (pH = 7.4): 2.613245
• Log P: 3.3184564
• 摩尔折射率: 124.0483 cm^3
• 极化性: 50.341053 Å^3
• 极化表面积: 55.15 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: 3.82
• LOG S: -5.63
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5