1-{2-[2-(pyridin-2-yl)ethyl]phenyl}-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 525629
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(25-20-15-28-16-21(20)26-13-5-6-14-26)24-19-9-2-1-7-17(19)10-11-18-8-3-4-12-23-18/h1-4,7-9,12,20-21H,5-6,10-11,13-16H2,(H2,24,25,27)/t20-,21-/m0/s1
• InChIKey: XYWQNNKWMBBENU-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(pyridin-2-yl)ethyl]phenyl}-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-{2-[2-(pyridin-2-yl)ethyl]phenyl}-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-[2-(2-pyridin-2-ylethyl)phenyl]-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.605955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17164187
• LogD (pH = 7.4): 1.9099132
• Log P: 2.6191685
• 摩尔折射率: 110.2269 cm^3
• 极化性: 42.21954 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.53
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6