(3aS,6aR)-5-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 328849
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCN2CCCCC2)nc(cc(n1)OC)OC
• Canonical SMILES: COc1nc(nc(c1)OC)N1C[C@H]2[C@@H](C1)OC(=O)N2CCN1CCCCC1
• InChI: InChI=1S/C18H27N5O4/c1-25-15-10-16(26-2)20-17(19-15)22-11-13-14(12-22)27-18(24)23(13)9-8-21-6-4-3-5-7-21/h10,13-14H,3-9,11-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MAABLYCMYQUUQT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(4,6-dimethoxy-2-pyrimidinyl)-3-[2-(1-piperidinyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.53098565
• LogD (pH = 7.4): 1.2647893
• Log P: 2.2204628
• 摩尔折射率: 100.1277 cm^3
• 极化性: 38.139595 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.85
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 4