(3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-methoxyphenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 762761
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1cc(ncn1)N(C)C)C2)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C21H27N5O3/c1-24(2)19-11-20(23-14-22-19)25-12-17-18(13-25)29-21(27)26(17)10-4-5-15-6-8-16(28-3)9-7-15/h6-9,11,14,17-18H,4-5,10,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: NASXCAWLZHJYMM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-methoxyphenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-methoxyphenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[6-(dimethylamino)-4-pyrimidinyl]-3-[3-(4-methoxyphenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0006356
• LogD (pH = 7.4): 3.2502205
• Log P: 3.3960843
• 摩尔折射率: 111.9546 cm^3
• 极化性: 41.800602 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.4
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5