1-[(3S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 544781
• 分子式: C16H25ClN4O3
• 平均质量: 356.8477
• 单一同位素质量: 356.16151836
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H25ClN4O3/c1-10(2)12-8-21(9-13(12)18-16(23)20(3)4)15(22)6-5-11-7-14(17)19-24-11/h7,10,12-13H,5-6,8-9H2,1-4H3,(H,18,23)/t12-,13+/m0/s1
• InChIKey: KAZXAPPWXBFKKA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.25496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9436155
• LogD (pH = 7.4): 0.94361573
• Log P: 0.9436158
• 摩尔折射率: 92.9181 cm^3
• 极化性: 35.14061 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5