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

• ChemBase编号: 489072
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3c(ccn1)cccc3)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C22H20ClN3O2/c23-17-6-3-4-15(12-17)9-11-26-19-13-25(14-20(19)28-22(26)27)21-18-7-2-1-5-16(18)8-10-24-21/h1-8,10,12,19-20H,9,11,13-14H2/t19-,20+/m0/s1
• InChIKey: JDNRLLMTIDJWBF-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7364562
• LogD (pH = 7.4): 4.6474495
• Log P: 4.7060447
• 摩尔折射率: 108.5821 cm^3
• 极化性: 42.858063 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4