2-[(3-methoxyphenyl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 783894
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(OC)ccc3)CC2)c(occ1)C
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H26N2O4/c1-16-19(6-11-28-16)21(26)23-9-7-22(8-10-23)13-20(25)24(15-22)14-17-4-3-5-18(12-17)27-2/h3-6,11-12H,7-10,13-15H2,1-2H3
• InChIKey: QQXKBQJUYHXFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(2-methylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(2-methyl-3-furoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6178213
• LogD (pH = 7.4): 1.6178216
• Log P: 1.6178216
• 摩尔折射率: 106.2298 cm^3
• 极化性: 40.249355 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.89
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4