2-(8-{[3-(furan-2-yl)phenyl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

• ChemBase编号: 586907
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)c1ccco1)CCc1ccccc1
• InChI: InChI=1S/C28H30N4O4/c29-25(33)20-31-26(34)28(32(27(31)35)14-11-21-6-2-1-3-7-21)12-15-30(16-13-28)19-22-8-4-9-23(18-22)24-10-5-17-36-24/h1-10,17-18H,11-16,19-20H2,(H2,29,33)
• InChIKey: MJHLDBRQVZCLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{[3-(furan-2-yl)phenyl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(8-{[3-(furan-2-yl)phenyl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-[8-[3-(2-furyl)benzyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.758083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6527972
• LogD (pH = 7.4): 1.0543677
• Log P: 2.368205
• 摩尔折射率: 135.7445 cm^3
• 极化性: 53.526344 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.2
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 8