1-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 625690
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c(cc(cc2)F)cc1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H27FN4O/c1-13(2)17-11-25(12-19(17)23-20(26)24(3)4)10-16-7-5-14-9-15(21)6-8-18(14)22-16/h5-9,13,17,19H,10-12H2,1-4H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: MOOXDBODPAPVHC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(6-fluoro-2-quinolinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.157439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44361612
• LogD (pH = 7.4): 2.138581
• Log P: 2.5912538
• 摩尔折射率: 100.2125 cm^3
• 极化性: 39.98567 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4