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

• ChemBase编号: 742432
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(nc[nH]1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H21ClN4O2/c1-12-15(21-11-20-12)8-22-9-16-17(10-22)25-18(24)23(16)6-5-13-3-2-4-14(19)7-13/h2-4,7,11,16-17H,5-6,8-10H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: FLTHBOIQQZINIY-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97931355
• LogD (pH = 7.4): 2.031096
• Log P: 2.1060371
• 摩尔折射率: 95.5132 cm^3
• 极化性: 37.092476 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.44
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5