2-(4-methyl-1,3-oxazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 450620
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(ccc4)C)CCC3)CC2)c(nco1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H25N3O3/c1-15-5-3-6-17(11-15)12-23-9-4-7-21(20(23)26)8-10-24(13-21)19(25)18-16(2)22-14-27-18/h3,5-6,11,14H,4,7-10,12-13H2,1-2H3
• InChIKey: XVLKUVXNPGWXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methyl-1,3-oxazole-5-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4543041
• LogD (pH = 7.4): 1.4543045
• Log P: 1.4543045
• 摩尔折射率: 102.3749 cm^3
• 极化性: 38.615776 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: 1.19
• LOG S: -3.83
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3