3-[(3aS,6aS)-1-(pyridine-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 380894
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]2N(C(=O)c3cnccc3)CC[C@H]2C1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1C[C@H]2[C@@H](C1)N(CC2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-24-17-7-3-2-6-16(17)19(23-24)21(28)25-12-15-8-10-26(18(15)13-25)20(27)14-5-4-9-22-11-14/h4-5,9,11,15,18H,2-3,6-8,10,12-13H2,1H3/t15-,18+/m0/s1
• InChIKey: RBJMPPLHPIECOG-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-(pyridine-3-carbonyl)-octahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[(3aS,6aS)-1-(pyridine-3-carbonyl)-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{[(3aS,6aS)-1-(pyridin-3-ylcarbonyl)hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1324068
• LogD (pH = 7.4): 1.1372675
• Log P: 1.1373299
• 摩尔折射率: 117.0302 cm^3
• 极化性: 39.375126 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.27
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2