1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 380464
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H24N4O/c21-16(20-8-7-11-9-17-10-15(11)20)6-5-14-12-3-1-2-4-13(12)18-19-14/h11,15,17H,1-10H2,(H,18,19)/t11-,15+/m0/s1
• InChIKey: RIQCUSKXBZZTBP-XHDPSFHLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.554214
• LogD (pH = 7.4): -2.1685882
• Log P: 0.68000925
• 摩尔折射率: 82.3353 cm^3
• 极化性: 31.469631 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3