(3aR,6aR)-2-benzyl-N-[(6-hydroxypyrimidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 399370
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c25-17-6-16(22-13-23-17)8-21-18(26)19-11-20-7-15(19)10-24(12-19)9-14-4-2-1-3-5-14/h1-6,13,15,20H,7-12H2,(H,21,26)(H,22,23,25)/t15-,19-/m1/s1
• InChIKey: YGZKWAQZHABMQX-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-benzyl-N-[(6-hydroxypyrimidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-benzyl-N-[(6-hydroxypyrimidin-4-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-benzyl-N-[(6-hydroxypyrimidin-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.142899
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.262976
• LogD (pH = 7.4): -3.1616445
• Log P: -0.11721575
• 摩尔折射率: 98.7436 cm^3
• 极化性: 38.115314 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 5