(3aS,6aR)-3-cyclopentyl-5-{7-methylthieno[3,2-d]pyrimidin-4-yl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 615869
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1c3scc(c3ncn1)C)C2)C1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H20N4O2S/c1-10-8-24-15-14(10)18-9-19-16(15)20-6-12-13(7-20)23-17(22)21(12)11-4-2-3-5-11/h8-9,11-13H,2-7H2,1H3/t12-,13+/m0/s1
• InChIKey: BPVBTPFDSIXLQJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-{7-methylthieno[3,2-d]pyrimidin-4-yl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-{7-methylthieno[3,2-d]pyrimidin-4-yl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-(7-methylthieno[3,2-d]pyrimidin-4-yl)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): 3.5148327
• LogD (pH = 7.4): 3.5234387
• Log P: 3.5235496
• 摩尔折射率: 91.2032 cm^3
• 极化性: 35.760017 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2