[(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 593437
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H24FN3O3/c21-17-3-1-2-14-4-5-18(22-19(14)17)20(26)24-11-15(16(12-24)13-25)10-23-6-8-27-9-7-23/h1-5,15-16,25H,6-13H2/t15-,16-/m1/s1
• InChIKey: AMNARLFTSHQUEW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(8-fluoroquinoline-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79646957
• LogD (pH = 7.4): 0.6221971
• Log P: 0.7931906
• 摩尔折射率: 99.6408 cm^3
• 极化性: 39.248875 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4