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

• ChemBase编号: 337290
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCC4)CCC3)CC2)cc(no1)C1CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1onc(c1)C1CC1)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(17-12-16(21-26-17)14-6-7-14)22-11-9-20(13-22)8-3-10-23(19(20)25)15-4-1-2-5-15/h12,14-15H,1-11,13H2
• InChIKey: YHTCMFANLAOSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(3-cyclopropyl-5-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): 1.7735596
• LogD (pH = 7.4): 1.7735621
• Log P: 1.7735621
• 摩尔折射率: 97.2661 cm^3
• 极化性: 36.88058 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: 0.71
• LOG S: -2.41
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3