5,5-dimethyl-3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 413820
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C17H23N3O5/c1-10(2)13-8-11(18-25-13)12-6-5-7-19(12)14(21)9-20-15(22)17(3,4)24-16(20)23/h8,10,12H,5-7,9H2,1-4H3
• InChIKey: PCJNPVBWAOWICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.99498
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4978391
• LogD (pH = 7.4): 1.4978398
• Log P: 1.4978398
• 摩尔折射率: 87.8644 cm^3
• 极化性: 33.877735 Å^3
• 极化表面积: 92.95 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4