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

• ChemBase编号: 396286
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: n1c(N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCc2ccc(cc2)OC)ncc(c1N(C)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C21H27N5O3/c1-14-11-22-20(23-19(14)24(2)3)25-12-17-18(13-25)29-21(27)26(17)10-9-15-5-7-16(28-4)8-6-15/h5-8,11,17-18H,9-10,12-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: SPHLPCFNEMWZFX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-[2-(4-methoxyphenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3-[2-(4-methoxyphenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]-3-[2-(4-methoxyphenyl)ethyl]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): 2.5176966
• LogD (pH = 7.4): 3.4756544
• Log P: 3.5492654
• 摩尔折射率: 112.0273 cm^3
• 极化性: 41.73019 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.34
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4