2-(3-methylbut-2-en-1-yl)-8-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 498116
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(CC1ON=C(C1)c1ccccc1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)CC1ON=C(C1)c1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-18(2)8-11-26-17-23(15-22(26)27)9-12-25(13-10-23)16-20-14-21(24-28-20)19-6-4-3-5-7-19/h3-8,20H,9-17H2,1-2H3
• InChIKey: RJLKQZOVGWLMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methylbut-2-en-1-yl)-8-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07860295
• LogD (pH = 7.4): 1.6855682
• Log P: 2.7363079
• 摩尔折射率: 112.2737 cm^3
• 极化性: 43.351032 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.1
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 5