1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 679807
• 分子式: C16H23F2N3O3
• 平均质量: 343.3689264
• 单一同位素质量: 343.17074805
• SMILES: N1(C[C@H](NC(=O)Nc2c(cc(OC(F)F)cc2)C)[C@H](C1)O)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)N[C@H]1CN(C[C@@H]1O)C(C)C
• InChI: InChI=1S/C16H23F2N3O3/c1-9(2)21-7-13(14(22)8-21)20-16(23)19-12-5-4-11(6-10(12)3)24-15(17)18/h4-6,9,13-15,22H,7-8H2,1-3H3,(H2,19,20,23)/t13-,14-/m0/s1
• InChIKey: NUZBCYLONMFZLE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]urea
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.8703575
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.19055705
• LogD (pH = 7.4): 1.583509
• Log P: 2.4335299
• 摩尔折射率: 86.8579 cm^3
• 极化性: 32.6335 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5