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

• ChemBase编号: 701262
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2CC2)[C@@H]2CN(C(=O)CCc3n[nH]c4c3CCCC4)C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)N(CC2)C(=O)C1CC1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N4O2/c25-19(8-7-17-15-3-1-2-4-16(15)21-22-17)23-11-14-9-10-24(18(14)12-23)20(26)13-5-6-13/h13-14,18H,1-12H2,(H,21,22)/t14-,18+/m0/s1
• InChIKey: VIAYVOJYSBWQIJ-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.069553
• LogD (pH = 7.4): 1.0697453
• Log P: 1.0697477
• 摩尔折射率: 99.3004 cm^3
• 极化性: 37.807613 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4