8-[3-(furan-2-yl)-4-phenylbutanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 726836
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CC(c1occc1)Cc1ccccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)C)CC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24-17-23(16-22(24)27)9-11-25(12-10-23)21(26)15-19(20-8-5-13-28-20)14-18-6-3-2-4-7-18/h2-8,13,19H,9-12,14-17H2,1H3
• InChIKey: NNGSAUDUQPNTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(furan-2-yl)-4-phenylbutanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(furan-2-yl)-4-phenylbutanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(2-furyl)-4-phenylbutanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9836313
• LogD (pH = 7.4): 1.9836316
• Log P: 1.9836316
• 摩尔折射率: 107.8558 cm^3
• 极化性: 41.684727 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.61
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5