8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 839963
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1occc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-23-20(27)25(16-17-5-2-10-22-15-17)19(26)21(23)8-12-24(13-9-21)11-3-6-18-7-4-14-28-18/h2-7,10,14-15H,8-9,11-13,16H2,1H3/b6-3+
• InChIKey: QHJCKTQEJQEZDU-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2E)-3-(2-furyl)-2-propen-1-yl]-1-methyl-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): -1.2712034
• LogD (pH = 7.4): 0.54640555
• Log P: 1.1535211
• 摩尔折射率: 106.1082 cm^3
• 极化性: 40.316235 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.94
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5