(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 342642
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN(C)C)CN(C2)c1cc(C2CC2)ncn1)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)c1ncnc(c1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)8-16(24)23-7-13-6-22(9-18(13,10-23)17(25)26)15-5-14(12-3-4-12)19-11-20-15/h5,11-13H,3-4,6-10H2,1-2H3,(H,25,26)/t13-,18-/m0/s1
• InChIKey: JHMKHEJGUJHOJL-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(6-cyclopropyl-4-pyrimidinyl)-5-(N,N-dimethylglycyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6472278
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.972383
• LogD (pH = 7.4): -2.8571246
• Log P: -2.758837
• 摩尔折射率: 96.8249 cm^3
• 极化性: 36.501724 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5