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

• ChemBase编号: 760350
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(cc(n1)C)C)C2)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12-8-13(2)22-18(21-12)23-10-16-17(11-23)26-19(25)24(16)7-6-14-4-3-5-15(20)9-14/h3-5,8-9,16-17H,6-7,10-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: YOEDKZVGZCMNCH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethylpyrimidin-2-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(4,6-dimethyl-2-pyrimidinyl)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): 3.251864
• LogD (pH = 7.4): 3.3562863
• Log P: 3.3577988
• 摩尔折射率: 99.7686 cm^3
• 极化性: 38.03191 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.53
• LOG S: -5.46
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4