2-[(4-chlorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 682239
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H22ClN3O3/c1-14-10-17(22-27-14)19(26)23-8-6-20(7-9-23)11-18(25)24(13-20)12-15-2-4-16(21)5-3-15/h2-5,10H,6-9,11-13H2,1H3
• InChIKey: JOYCIXXYNBLQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(5-methylisoxazol-3-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): 1.9896876
• LogD (pH = 7.4): 1.9896878
• Log P: 1.9896878
• 摩尔折射率: 103.128 cm^3
• 极化性: 38.764313 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: 0.97
• LOG S: -2.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3