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

• ChemBase编号: 653936
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)CCc1c[nH]c2c1cccc2)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c27-22-26(12-9-17-5-3-4-10-23-17)20-14-25(15-21(20)28-22)11-8-16-13-24-19-7-2-1-6-18(16)19/h1-7,10,13,20-21,24H,8-9,11-12,14-15H2/t20-,21+/m0/s1
• InChIKey: QVQAPYTZHHRGPW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[2-(1H-indol-3-yl)ethyl]-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[2-(1H-indol-3-yl)ethyl]-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[2-(1H-indol-3-yl)ethyl]-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: 17.164663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6596363
• LogD (pH = 7.4): 2.362553
• Log P: 2.7686653
• 摩尔折射率: 106.3914 cm^3
• 极化性: 42.698685 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.64
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6