(3aR,6aR)-2-acetyl-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 776980
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cnc(nc1)c1ncccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cnc(nc1)c1ccccn1)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-13(25)24-10-15-9-23(11-19(15,12-24)18(26)27)8-14-6-21-17(22-7-14)16-4-2-3-5-20-16/h2-7,15H,8-12H2,1H3,(H,26,27)/t15-,19-/m1/s1
• InChIKey: OTYRYUMZAGRMAA-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0974011
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7870224
• LogD (pH = 7.4): -2.8036325
• Log P: -2.7865841
• 摩尔折射率: 108.088 cm^3
• 极化性: 38.150616 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.28
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4