[(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 459520
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C22H28FN3O2/c1-15-9-20(19-6-5-18(23)10-21(19)24-15)22(28)26-12-16(17(13-26)14-27)11-25-7-3-2-4-8-25/h5-6,9-10,16-17,27H,2-4,7-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: PBNBPOMGCSAJTE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7132989
• LogD (pH = 7.4): -0.27359146
• Log P: 1.607577
• 摩尔折射率: 107.6718 cm^3
• 极化性: 42.1365 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.2
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4