2-(dimethylamino)-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 525365
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc(c3oc(cc3)C)ccc1)CC2)N(C)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C21H26N4O2/c1-15-7-8-18(27-15)17-6-4-5-16(13-17)14-25-11-9-21(10-12-25)19(26)22-20(23-21)24(2)3/h4-8,13H,9-12,14H2,1-3H3,(H,22,23,26)
• InChIKey: OULQTIHMHVCDAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[3-(5-methyl-2-furyl)benzyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3024207
• LogD (pH = 7.4): 0.75174004
• Log P: 2.0456529
• 摩尔折射率: 106.0749 cm^3
• 极化性: 41.46292 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4