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

• ChemBase编号: 625368
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1occc1)/C)CC2)C)Cc1cnccc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O3/c1-17(13-19-6-4-12-29-19)15-25-10-7-22(8-11-25)20(27)26(21(28)24(22)2)16-18-5-3-9-23-14-18/h3-6,9,12-14H,7-8,10-11,15-16H2,1-2H3/b17-13+
• InChIKey: YXHAUWDJAWBXHX-GHRIWEEISA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-(furan-2-yl)-2-methylprop-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)-2-methylprop-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-methyl-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): -1.3030236
• LogD (pH = 7.4): 0.5418094
• Log P: 1.3968823
• 摩尔折射率: 110.3902 cm^3
• 极化性: 42.15433 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: 1.09
• LOG S: -3.15
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5