3-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-[2-(4-fluorophenoxy)pyridin-3-yl]urea

• ChemBase编号: 385476
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CC)OC)Nc1c(Oc2ccc(F)cc2)nccc1
• Canonical SMILES: CCN1C[C@@H]([C@H](C1)OC)NC(=O)Nc1cccnc1Oc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O3/c1-3-24-11-16(17(12-24)26-2)23-19(25)22-15-5-4-10-21-18(15)27-14-8-6-13(20)7-9-14/h4-10,16-17H,3,11-12H2,1-2H3,(H2,22,23,25)/t16-,17-/m0/s1
• InChIKey: VRYVCYUQQXUMHS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-[2-(4-fluorophenoxy)pyridin-3-yl]urea
• IUPAC传统名: 3-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-[2-(4-fluorophenoxy)pyridin-3-yl]urea
• 别名: N-[(3S*,4S*)-1-ethyl-4-methoxypyrrolidin-3-yl]-N'-[2-(4-fluorophenoxy)pyridin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.055692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.040863056
• LogD (pH = 7.4): 1.7883203
• Log P: 2.3973472
• 摩尔折射率: 100.2908 cm^3
• 极化性: 38.01835 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6