8-{[4-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 450629
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)C(C)C
• InChI: InChI=1S/C24H31N3O4/c1-18(2)27-22(28)24(26(23(27)29)14-16-30-3)10-12-25(13-11-24)17-19-6-8-20(9-7-19)21-5-4-15-31-21/h4-9,15,18H,10-14,16-17H2,1-3H3
• InChIKey: DCUKMAGECBONNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(furan-2-yl)phenyl]methyl}-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(2-furyl)benzyl]-3-isopropyl-1-(2-methoxyethyl)-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): -0.6584187
• LogD (pH = 7.4): 1.0267192
• Log P: 2.4104376
• 摩尔折射率: 118.681 cm^3
• 极化性: 47.098045 Å^3
• 极化表面积: 66.23 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: 3.21
• LOG S: -3.62
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5