(3aR,6aS)-5-{[5-(2-propoxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 772910
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: [C@H]12[C@H](C(=O)NC1=O)CN(C2)Cc1nn2c(c1)CN(CC2)CCOCCC
• Canonical SMILES: CCCOCCN1CCn2c(C1)cc(n2)CN1C[C@@H]2[C@H](C1)C(=O)NC2=O
• InChI: InChI=1S/C18H27N5O3/c1-2-6-26-7-5-21-3-4-23-14(10-21)8-13(20-23)9-22-11-15-16(12-22)18(25)19-17(15)24/h8,15-16H,2-7,9-12H2,1H3,(H,19,24,25)/t15-,16+
• InChIKey: NJAHJNLQMOCNFD-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.799934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9556425
• LogD (pH = 7.4): -0.7935062
• Log P: -0.48568487
• 摩尔折射率: 108.2064 cm^3
• 极化性: 37.55438 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7