(3aS,6aR)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 630254
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(n[nH]c1)c1ccccc1)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-21-26(12-17-8-4-5-9-22-17)18-13-25(14-19(18)28-21)11-16-10-23-24-20(16)15-6-2-1-3-7-15/h1-10,18-19H,11-14H2,(H,23,24)/t18-,19+/m0/s1
• InChIKey: NWOAKSPVHSWVLE-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4754305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0899097
• LogD (pH = 7.4): 2.3700109
• Log P: 2.4814892
• 摩尔折射率: 104.3021 cm^3
• 极化性: 41.63528 Å^3
• 极化表面积: 74.35 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: 1
• Log P: 1.71
• LOG S: -1.09
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5