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

• ChemBase编号: 568274
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(ncc1)SC)C2)Cc1ncccc1
• Canonical SMILES: CSc1nccc(n1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C16H17N5O2S/c1-24-15-18-7-5-14(19-15)20-9-12-13(10-20)23-16(22)21(12)8-11-4-2-3-6-17-11/h2-7,12-13H,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: HSXAONFQHXWXGX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8555368
• LogD (pH = 7.4): 2.2794137
• Log P: 2.288827
• 摩尔折射率: 91.4191 cm^3
• 极化性: 34.815113 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.15
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3