3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]urea

• ChemBase编号: 850968
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)noc(c1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H28N4O3/c1-10(2)12-8-21(9-14(12)18-17(23)20(5)6)16(22)13-7-15(11(3)4)24-19-13/h7,10-12,14H,8-9H2,1-6H3,(H,18,23)/t12-,14+/m0/s1
• InChIKey: SRRANNJTLLIBEW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(5-isopropylisoxazol-3-yl)carbonyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.731555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4034729
• LogD (pH = 7.4): 1.403473
• Log P: 1.4034731
• 摩尔折射率: 92.1414 cm^3
• 极化性: 34.68811 Å^3
• 极化表面积: 78.68 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.24
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4