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

• ChemBase编号: 549301
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H30N4O3/c1-5-26-16(3)19(15(2)23-26)12-24-13-20-21(14-24)29-22(27)25(20)11-10-17-6-8-18(28-4)9-7-17/h6-9,20-21H,5,10-14H2,1-4H3/t20-,21+/m0/s1
• InChIKey: SCFKNNMVHVQIGQ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]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): 1.1982261
• LogD (pH = 7.4): 2.427604
• Log P: 2.5270195
• 摩尔折射率: 123.141 cm^3
• 极化性: 43.07917 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.35
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5