3-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 368143
• 分子式: C17H26N4O5
• 平均质量: 366.41214
• 单一同位素质量: 366.19031995
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1cc(no1)O)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C17H26N4O5/c1-19(2)9-10-21-12-17(25-16(21)24)5-7-20(8-6-17)15(23)4-3-13-11-14(22)18-26-13/h11H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: UWSOUZNINODRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 5.96811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9813025
• LogD (pH = 7.4): -1.4364173
• Log P: -1.4412062
• 摩尔折射率: 94.6357 cm^3
• 极化性: 36.00505 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6