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

• ChemBase编号: 530798
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3scc(c3ncn1)C)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H17N5O2S/c1-11-9-26-16-15(11)20-10-21-17(16)22-7-13-14(8-22)25-18(24)23(13)6-12-4-2-3-5-19-12/h2-5,9-10,13-14H,6-8H2,1H3/t13-,14+/m0/s1
• InChIKey: XGLKPNUOMGYJJT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-{7-methylthieno[3,2-d]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-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-(pyridin-2-ylmethyl)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): 2.7308254
• LogD (pH = 7.4): 2.7567832
• Log P: 2.7571201
• 摩尔折射率: 96.7235 cm^3
• 极化性: 37.814884 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3