1-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 526440
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H28N4O2/c1-10(2)13-7-20(8-14-11(3)18-22-12(14)4)9-15(13)17-16(21)19(5)6/h10,13,15H,7-9H2,1-6H3,(H,17,21)/t13-,15+/m0/s1
• InChIKey: XWMOUCYVTQNEFH-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.915997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7354475
• LogD (pH = 7.4): 0.038692508
• Log P: 0.90490204
• 摩尔折射率: 87.7802 cm^3
• 极化性: 33.246178 Å^3
• 极化表面积: 61.61 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: 1.64
• LOG S: -2.85
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4