(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyrrolidin-3-ol

• ChemBase编号: 647001
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(C(=O)N2C[C@H](N3Cc4c(CC3)cccc4)[C@H](C2)O)noc(c1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCc2c(C1)cccc2)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-21-15-26(14-20(21)25-11-10-16-6-4-5-9-18(16)13-25)23(28)19-12-22(29-24-19)17-7-2-1-3-8-17/h1-9,12,20-21,27H,10-11,13-15H2/t20-,21-/m0/s1
• InChIKey: VLDVDPKLQOESOH-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-phenyl-1,2-oxazole-3-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-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8950465
• LogD (pH = 7.4): 2.4038923
• Log P: 2.6297739
• 摩尔折射率: 110.6185 cm^3
• 极化性: 43.20235 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.03
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3