2-benzyl-8-(dimethyl-1,3-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 563778
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)Cc3ccccc3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C21H25N3O3/c1-15-19(27-16(2)22-15)20(26)23-10-8-21(9-11-23)12-18(25)24(14-21)13-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3
• InChIKey: QIQKYGLZQWEGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-(dimethyl-1,3-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-(dimethyl-1,3-oxazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-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): 0.5520124
• LogD (pH = 7.4): 0.55201346
• Log P: 0.55201346
• 摩尔折射率: 101.7226 cm^3
• 极化性: 38.616558 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.1
• LOG S: -3.27
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3