(3S,4S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol

• ChemBase编号: 409202
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1C[C@H](N2Cc3c(CC2)cccc3)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCc2c(C1)cccc2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-20-19(23-18-7-3-4-9-26(18)20)21(28)25-12-16(17(27)13-25)24-10-8-14-5-1-2-6-15(14)11-24/h1-7,9,16-17,27H,8,10-13H2/t16-,17-/m0/s1
• InChIKey: ZUIUVVPNGIQKLM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27748224
• LogD (pH = 7.4): 1.2642909
• Log P: 1.5157716
• 摩尔折射率: 104.2121 cm^3
• 极化性: 38.905388 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.67
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 2