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

• ChemBase编号: 595771
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: [C@]12([C@@H](CN(c3ncc(cn3)OC)C1)CN(C2)C(=O)CN(C)C)C(=O)O
• Canonical SMILES: COc1cnc(nc1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)CN(C)C)C(=O)O
• InChI: InChI=1S/C16H23N5O4/c1-19(2)8-13(22)20-6-11-7-21(10-16(11,9-20)14(23)24)15-17-4-12(25-3)5-18-15/h4-5,11H,6-10H2,1-3H3,(H,23,24)/t11-,16-/m1/s1
• InChIKey: ZZPVBDSFNJDPHI-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.459314
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.6672409
• LogD (pH = 7.4): -3.8644528
• Log P: -3.6720066
• 摩尔折射率: 90.9299 cm^3
• 极化性: 34.357975 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.42
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5