8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 696897
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-13-16(22-18(25-13)14-3-2-4-15(20)9-14)11-23-7-5-19(6-8-23)10-17(24)21-12-19/h2-4,9H,5-8,10-12H2,1H3,(H,21,24)
• InChIKey: VPRDOSGBBDJRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.304514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38952345
• LogD (pH = 7.4): 1.3608409
• Log P: 1.9826807
• 摩尔折射率: 107.5084 cm^3
• 极化性: 38.06907 Å^3
• 极化表面积: 58.37 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: 2.07
• LOG S: -3.59
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3