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

• ChemBase编号: 667030
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: N1(C(=O)c2c(occ2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H19ClN2O4/c1-12-15(6-8-25-12)18(23)21-10-16-17(11-21)26-19(24)22(16)7-5-13-3-2-4-14(20)9-13/h2-4,6,8-9,16-17H,5,7,10-11H2,1H3/t16-,17+/m0/s1
• InChIKey: KWECMIMJUPGVMH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8695383
• LogD (pH = 7.4): 2.8695383
• Log P: 2.8695383
• 摩尔折射率: 96.0816 cm^3
• 极化性: 36.677135 Å^3
• 极化表面积: 62.99 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: 2.64
• LOG S: -4.19
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4