(3aS,6aS)-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 736258
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nc(nc(c2C)C)N(C)C)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nc(nc(c1C)C)N(C)C)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-6-7-22-9-18(16(25)26)10-23(8-13(18)15(22)24)14-11(2)12(3)19-17(20-14)21(4)5/h6,13H,1,7-10H2,2-5H3,(H,25,26)/t13-,18+/m0/s1
• InChIKey: UEIKDELAEYCRIL-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0574045
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.62623835
• LogD (pH = 7.4): -0.8848868
• Log P: -0.6418323
• 摩尔折射率: 99.9772 cm^3
• 极化性: 36.524426 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5