2-[8-(furan-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 822906
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O4/c23-19(27)16-25-20(28)22(9-12-24(13-10-22)15-18-7-4-14-30-18)26(21(25)29)11-8-17-5-2-1-3-6-17/h1-7,14H,8-13,15-16H2,(H2,23,27)
• InChIKey: XOLQFEFCDCGYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(furan-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(furan-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(2-furylmethyl)-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: 15.6884985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9475352
• LogD (pH = 7.4): -0.17374445
• Log P: 0.7209797
• 摩尔折射率: 110.6083 cm^3
• 极化性: 42.610565 Å^3
• 极化表面积: 100.09 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: 1
• Log P: 1.42
• LOG S: -2.11
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 7