8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 554266
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O3/c1-18(2)5-10-27-22(29)26(16-19-4-3-9-24-14-19)21(28)23(27)7-11-25(12-8-23)15-20-6-13-30-17-20/h3-4,6,9,13-14,17-18H,5,7-8,10-12,15-16H2,1-2H3
• InChIKey: JLSMGNVIKJEAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(furan-3-ylmethyl)-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-furylmethyl)-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-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): -0.46387917
• LogD (pH = 7.4): 1.3809426
• Log P: 2.2345223
• 摩尔折射率: 114.3343 cm^3
• 极化性: 44.15802 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: 2.26
• LOG S: -2.74
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6