3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(2,3,4-trifluorophenyl)urea

• ChemBase编号: 531199
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: N1(C[C@H](NC(=O)Nc2c(c(c(cc2)F)F)F)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(c(c1F)F)F)C(C)C
• InChI: InChI=1S/C15H20F3N3O2/c1-8(2)21-6-11(12(7-21)23-3)20-15(22)19-10-5-4-9(16)13(17)14(10)18/h4-5,8,11-12H,6-7H2,1-3H3,(H2,19,20,22)/t11-,12-/m0/s1
• InChIKey: FTTUNTRTTXSBNQ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(2,3,4-trifluorophenyl)urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(2,3,4-trifluorophenyl)urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-(2,3,4-trifluorophenyl)urea

理论计算性质

JChem

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.396413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3853321
• LogD (pH = 7.4): 1.3884364
• Log P: 2.2222538
• 摩尔折射率: 80.745 cm^3
• 极化性: 29.94094 Å^3

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.74