(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(9H-purin-6-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 683517
• 分子式: C18H17ClN6O2
• 平均质量: 384.81958
• 单一同位素质量: 384.11015149
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3c([nH]cn3)ncn1)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H17ClN6O2/c19-12-3-1-2-11(6-12)4-5-25-13-7-24(8-14(13)27-18(25)26)17-15-16(21-9-20-15)22-10-23-17/h1-3,6,9-10,13-14H,4-5,7-8H2,(H,20,21,22,23)/t13-,14+/m0/s1
• InChIKey: ASLBIDXTXNXBNE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(9H-purin-6-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(9H-purin-6-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(9H-purin-6-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 9.732186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5682213
• LogD (pH = 7.4): 2.659334
• Log P: 2.6644504
• 摩尔折射率: 99.8162 cm^3
• 极化性: 38.188644 Å^3
• 极化表面积: 87.24 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4