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

• ChemBase编号: 645006
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2ncccc2)nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C18H21N5O4/c1-25-15-9-16(26-2)21-17(20-15)22-10-13-14(11-22)27-18(24)23(13)8-6-12-5-3-4-7-19-12/h3-5,7,9,13-14H,6,8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CWVWJENENWCNHW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(pyridin-2-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-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(4,6-dimethoxy-2-pyrimidinyl)-3-[2-(2-pyridinyl)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): 2.107865
• LogD (pH = 7.4): 2.1758304
• Log P: 2.1767375
• 摩尔折射率: 96.5995 cm^3
• 极化性: 36.83402 Å^3
• 极化表面积: 89.91 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: 1.8
• LOG S: -3.29
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 4