1-[3-(cyclopentyloxy)phenyl]-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase编号: 795468
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(Nc1cc(OC2CCCC2)ccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C17H24FN3O2/c18-12-8-14(19-10-12)11-20-17(22)21-13-4-3-7-16(9-13)23-15-5-1-2-6-15/h3-4,7,9,12,14-15,19H,1-2,5-6,8,10-11H2,(H2,20,21,22)/t12-,14-/m0/s1
• InChIKey: OWVNDRFRRBZKEI-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.14998
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.85998404
• LogD (pH = 7.4): 0.6605855
• Log P: 2.1426725
• 摩尔折射率: 86.9322 cm^3
• 极化性: 33.373344 Å^3
• 极化表面积: 62.39 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: 3
• 质子供体: 3
• Log P: 2.7
• LOG S: -3.85
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5