(3aR,6aS)-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 485930
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(C2)Cc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CN(C2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H19N5O2/c20-13-11-7-18(8-12(11)14(21)16-13)6-9-4-10-5-15-2-1-3-19(10)17-9/h4,11-12,15H,1-3,5-8H2,(H,16,20,21)/t11-,12+
• InChIKey: YAAKTIHNENBKGK-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 9.828674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.324018
• LogD (pH = 7.4): -3.155219
• Log P: -1.8703754
• 摩尔折射率: 87.461 cm^3
• 极化性: 29.498022 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.17
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2