7-(cyclohexylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 696717
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCCCC4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)C
• InChI: InChI=1S/C21H31N3O3/c1-15-18(16(2)27-22-15)19(25)24-12-10-21(14-24)9-6-11-23(20(21)26)13-17-7-4-3-5-8-17/h17H,3-14H2,1-2H3
• InChIKey: DGVGSXNNSFINAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(3,5-dimethyl-4-isoxazolyl)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): 2.0328968
• LogD (pH = 7.4): 2.0329072
• Log P: 2.0329075
• 摩尔折射率: 104.4709 cm^3
• 极化性: 39.35488 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: 2.3
• LOG S: -3.82
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3