4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 499350
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(c2cc(C(=O)NCCc3nc[nH]c3)ncc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1nccc(c1)N1CCCN2[C@H](C1)CCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H26N6O/c26-19(22-6-4-15-12-20-14-23-15)18-11-16(5-7-21-18)25-10-2-9-24-8-1-3-17(24)13-25/h5,7,11-12,14,17H,1-4,6,8-10,13H2,(H,20,23)(H,22,26)/t17-/m0/s1
• InChIKey: DAXJUCDUSKUVQH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.088145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6571803
• LogD (pH = 7.4): -2.0561635
• Log P: 0.62091553
• 摩尔折射率: 101.8041 cm^3
• 极化性: 38.30084 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.91
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5