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

• ChemBase编号: 737823
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H23N3O3/c1-12-9-14(18-23-12)15(21)20-8-6-17(11-20)5-2-7-19(16(17)22)10-13-3-4-13/h9,13H,2-8,10-11H2,1H3
• InChIKey: NOGFQTQAEOLDEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(5-methyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(5-methylisoxazol-3-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): 0.9536803
• LogD (pH = 7.4): 0.9536816
• Log P: 0.9536816
• 摩尔折射率: 85.7044 cm^3
• 极化性: 32.104675 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: -0.28
• LOG S: -2.58
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3