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

• ChemBase编号: 657758
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C27H30N4O3/c1-29-26(33)31(16-2-4-21-10-14-28-15-11-21)25(32)27(29)12-17-30(18-13-27)20-22-6-8-23(9-7-22)24-5-3-19-34-24/h3,5-11,14-15,19H,2,4,12-13,16-18,20H2,1H3
• InChIKey: BVRMMIMKGZZYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(furan-2-yl)phenyl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(furan-2-yl)phenyl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[4-(2-furyl)benzyl]-1-methyl-3-[3-(4-pyridinyl)propyl]-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): -0.29284984
• LogD (pH = 7.4): 1.4901129
• Log P: 2.9240606
• 摩尔折射率: 130.2818 cm^3
• 极化性: 51.42212 Å^3
• 极化表面积: 69.89 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: 3.08
• LOG S: -5.19
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7