(3aS,6aR)-5-(5-fluoro-1H-indole-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 368852
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)c1[nH]c3c(c1)cc(cc3)F)C2)CCc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C21H19FN4O3/c22-14-4-5-16-13(9-14)10-17(24-16)20(27)25-11-18-19(12-25)29-21(28)26(18)8-6-15-3-1-2-7-23-15/h1-5,7,9-10,18-19,24H,6,8,11-12H2/t18-,19+/m0/s1
• InChIKey: ABTWYVBDDMOCHB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(5-fluoro-1H-indole-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(5-fluoro-1H-indole-2-carbonyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-(2-pyridin-2-ylethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 12.395713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8553342
• LogD (pH = 7.4): 1.8987147
• Log P: 1.8993028
• 摩尔折射率: 102.0594 cm^3
• 极化性: 40.08502 Å^3
• 极化表面积: 78.53 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: -0.01
• LOG S: -2.08
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4