3,3-dimethyl-1-[(3S,4R)-1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 360471
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(no1)c1ccc(cc1)C)C(C)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)18-12-25(13-20(18)22-21(26)24(4)5)11-17-10-19(23-27-17)16-8-6-15(3)7-9-16/h6-10,14,18,20H,11-13H2,1-5H3,(H,22,26)/t18-,20+/m0/s1
• InChIKey: WFTLVLNTXZCWMM-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.998797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4100478
• LogD (pH = 7.4): 2.1841636
• Log P: 3.0404687
• 摩尔折射率: 107.7219 cm^3
• 极化性: 42.426895 Å^3
• 极化表面积: 61.61 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: 2.78
• LOG S: -4.28
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5