N-(2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)acetamide

• ChemBase编号: 622640
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)CNC(=O)C)CC3)c(onc1C)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H26N4O4/c1-12-15(13(2)26-20-12)10-22-11-18(8-16(22)24)4-6-21(7-5-18)17(25)9-19-14(3)23/h4-11H2,1-3H3,(H,19,23)
• InChIKey: UMRNFIQTVFABLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{2-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)acetamide
• 别名: N-(2-{2-[(3,5-dimethylisoxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]dec-8-yl}-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.952885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8283374
• LogD (pH = 7.4): -1.8282964
• Log P: -1.8282948
• 摩尔折射率: 95.4197 cm^3
• 极化性: 36.04728 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.63
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4