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

• ChemBase编号: 457078
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1nc(nc(c1)C)C(C)C)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C20H31N5O2/c1-14(2)19-21-15(3)11-18(22-19)24-12-16-17(13-24)27-20(26)25(16)10-9-23-7-5-4-6-8-23/h11,14,16-17H,4-10,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: URMZQNDOSATMMY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[6-methyl-2-(propan-2-yl)pyrimidin-4-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-(2-isopropyl-6-methylpyrimidin-4-yl)-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-isopropyl-6-methyl-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8224479
• LogD (pH = 7.4): 2.1978223
• Log P: 3.26166
• 摩尔折射率: 105.3591 cm^3
• 极化性: 40.237 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4