8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 790849
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1c3c(onc3C)nc(c1)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H21N5O4/c1-4-23-17(26)20-16(25)18(23)5-7-22(8-6-18)15(24)12-9-10(2)19-14-13(12)11(3)21-27-14/h9H,4-8H2,1-3H3,(H,20,25,26)
• InChIKey: PKBOIVLSGIQWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73776764
• LogD (pH = 7.4): -0.7381403
• Log P: -0.73776114
• 摩尔折射率: 95.8724 cm^3
• 极化性: 36.28792 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.88
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 2