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

• ChemBase编号: 524115
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)CCc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-35-20-18-32-28(34)31(15-12-23-7-3-2-4-8-23)27(33)29(32)13-16-30(17-14-29)22-24-9-5-10-25(21-24)26-11-6-19-36-26/h2-11,19,21H,12-18,20,22H2,1H3
• InChIKey: ALEZBMWKDGOTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[3-(furan-2-yl)phenyl]methyl}-1-(2-methoxyethyl)-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(2-furyl)benzyl]-1-(2-methoxyethyl)-3-(2-phenylethyl)-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): 0.6291871
• LogD (pH = 7.4): 2.336352
• Log P: 3.650189
• 摩尔折射率: 138.8812 cm^3
• 极化性: 54.857037 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.16
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8