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

• ChemBase编号: 458012
• 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(C1)c1c(nccn1)OC)CN(C2)C(=O)CN(C)C)C(=O)O
• Canonical SMILES: COc1nccnc1N1C[C@@H]2[C@](C1)(CN(C2)C(=O)CN(C)C)C(=O)O
• InChI: InChI=1S/C16H23N5O4/c1-19(2)8-12(22)20-6-11-7-21(10-16(11,9-20)15(23)24)13-14(25-3)18-5-4-17-13/h4-5,11H,6-10H2,1-3H3,(H,23,24)/t11-,16-/m1/s1
• InChIKey: YGFSEZAGJDLXFM-BDJLRTHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5061395
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.6632013
• LogD (pH = 7.4): -3.860775
• Log P: -3.6684787
• 摩尔折射率: 90.6328 cm^3
• 极化性: 34.358807 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: 0.39
• LOG S: -2.08
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5