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

• ChemBase编号: 416526
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C22H27N3O4/c1-23-20(26)22(25(21(23)27)13-15-28-2)9-11-24(12-10-22)16-17-5-7-18(8-6-17)19-4-3-14-29-19/h3-8,14H,9-13,15-16H2,1-2H3
• InChIKey: YDVXCIDIZYXTTL-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-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(2-furyl)benzyl]-1-(2-methoxyethyl)-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): -1.4318018
• LogD (pH = 7.4): 0.25333604
• Log P: 1.6370546
• 摩尔折射率: 109.5136 cm^3
• 极化性: 43.415596 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: 2.37
• LOG S: -2.92
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5