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

• ChemBase编号: 336808
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(N2C[C@@H]3N(C(=O)O[C@@H]3C2)C2CCCC2)ncc(c1N(C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1C1CCCC1)CN(C2)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11-8-18-16(19-15(11)20(2)3)21-9-13-14(10-21)24-17(23)22(13)12-6-4-5-7-12/h8,12-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VTOUTBUNUJJFGO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-cyclopentyl-5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-cyclopentyl-5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-cyclopentyl-5-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]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): 2.0169365
• LogD (pH = 7.4): 2.9748936
• Log P: 3.048504
• 摩尔折射率: 92.6097 cm^3
• 极化性: 34.428596 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.66
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2