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

• ChemBase编号: 389450
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: N1(C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H22F3N3O2/c1-10(2)22-8-13(14(9-22)24-3)21-15(23)20-12-6-4-11(5-7-12)16(17,18)19/h4-7,10,13-14H,8-9H2,1-3H3,(H2,20,21,23)/t13-,14-/m0/s1
• InChIKey: VEZRKTQIUXHSHG-KBPBESRZSA-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-[4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-[4-(trifluoromethyl)phenyl]urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.493157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.013165988
• LogD (pH = 7.4): 1.7871397
• Log P: 2.6719964
• 摩尔折射率: 86.0695 cm^3
• 极化性: 31.844309 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.75
• LOG S: -4.07
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5