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

• ChemBase编号: 635126
• 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)Cc1n(ccn1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nccn1C
• InChI: InChI=1S/C18H21ClN4O2/c1-21-8-6-20-17(21)12-22-10-15-16(11-22)25-18(24)23(15)7-5-13-3-2-4-14(19)9-13/h2-4,6,8-9,15-16H,5,7,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: UQLSJUBZHGVSRT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-[(1-methyl-1H-imidazol-2-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-[(1-methylimidazol-2-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-[(1-methyl-1H-imidazol-2-yl)methyl]hexahydro-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): 1.7233653
• LogD (pH = 7.4): 2.3289871
• Log P: 2.3515084
• 摩尔折射率: 95.2679 cm^3
• 极化性: 37.088364 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.84
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5