2-(2-fluorophenyl)-N-{2-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide

• ChemBase编号: 622385
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: N1(C(=O)[C@@H]2NC[C@@H](C2)O)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O3/c23-19-4-2-1-3-15(19)10-21(28)25-17-6-5-14-7-8-26(13-16(14)9-17)22(29)20-11-18(27)12-24-20/h1-6,9,18,20,24,27H,7-8,10-13H2,(H,25,28)/t18-,20-/m1/s1
• InChIKey: GRGGIQRXVXKXER-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-{2-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-{2-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}acetamide
• 别名: 2-(2-fluorophenyl)-N-{2-[(4R)-4-hydroxy-D-prolyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.827574
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7212404
• LogD (pH = 7.4): -0.35942492
• Log P: 1.3746842
• 摩尔折射率: 108.7213 cm^3
• 极化性: 41.102516 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.56
• LOG S: -2.58
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4