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

• ChemBase编号: 340229
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c2c(cncc2)ccc1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H22N4O2/c27-22-26(11-8-18-6-1-2-9-24-18)20-14-25(15-21(20)28-22)13-17-5-3-4-16-12-23-10-7-19(16)17/h1-7,9-10,12,20-21H,8,11,13-15H2/t20-,21+/m0/s1
• InChIKey: NHLZVCJCWBZWMX-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(isoquinolin-5-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(isoquinolin-5-ylmethyl)-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(5-isoquinolinylmethyl)-3-[2-(2-pyridinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2377889
• LogD (pH = 7.4): 1.872354
• Log P: 2.1530464
• 摩尔折射率: 104.8432 cm^3
• 极化性: 42.339867 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.42
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5