6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 455436
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2[C@H](C1)CNC2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H30N6O/c1-15(2)20-23-7-9-26(20)8-3-6-24-21(28)16-4-5-19(25-12-16)27-13-17-10-22-11-18(17)14-27/h4-5,7,9,12,15,17-18,22H,3,6,8,10-11,13-14H2,1-2H3,(H,24,28)/t17-,18+
• InChIKey: UBNFIMPCDQTDJC-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.614312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2444508
• LogD (pH = 7.4): -2.2205203
• Log P: 1.0556396
• 摩尔折射率: 111.3811 cm^3
• 极化性: 41.90161 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.88
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7