2-(3-methoxypropyl)-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 823420
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)cc(no1)CC(C)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C20H31N3O4/c1-15(2)11-16-12-17(27-21-16)19(25)22-8-5-20(6-9-22)13-18(24)23(14-20)7-4-10-26-3/h12,15H,4-11,13-14H2,1-3H3
• InChIKey: RIKNHDAYNJXUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-isobutylisoxazol-5-yl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5722363
• LogD (pH = 7.4): 0.57223743
• Log P: 0.57223743
• 摩尔折射率: 103.0873 cm^3
• 极化性: 39.039448 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.41
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7