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

• ChemBase编号: 621995
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1nocc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C19H20ClN3O3/c20-15-3-1-14(2-4-15)12-23-13-19(11-17(23)24)6-8-22(9-7-19)18(25)16-5-10-26-21-16/h1-5,10H,6-9,11-13H2
• InChIKey: SKNCXRBGNFJHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(3-isoxazolylcarbonyl)-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): 1.7901262
• LogD (pH = 7.4): 1.7901264
• Log P: 1.7901264
• 摩尔折射率: 97.9783 cm^3
• 极化性: 37.00793 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: 0.51
• LOG S: -2.36
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3