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

• ChemBase编号: 366791
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2cc(Cl)ccc2)n(ncc1)C
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H19ClN4O3/c1-21-14(5-7-20-21)17(24)22-10-15-16(11-22)26-18(25)23(15)8-6-12-3-2-4-13(19)9-12/h2-5,7,9,15-16H,6,8,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: DYFFBCBPGMHVQO-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-pyrazole-5-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-methylpyrazole-3-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]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): 1.8775779
• LogD (pH = 7.4): 1.8775924
• Log P: 1.8775927
• 摩尔折射率: 107.1994 cm^3
• 极化性: 36.623074 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.35
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4