4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-(4-methylpyridin-2-yl)-4-oxobutanamide

• ChemBase编号: 636791
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CCC(=O)Nc2nccc(c2)C)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(Nc1nccc(c1)C)CCC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H26N4O2/c1-14-7-8-19-16(12-14)20-17(23)5-6-18(24)22-11-3-10-21-9-2-4-15(21)13-22/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,19,20,23)/t15-/m0/s1
• InChIKey: LKCIHAQWVGFSRG-HNNXBMFYSA-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-(4-methylpyridin-2-yl)-4-oxobutanamide
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-(4-methylpyridin-2-yl)-4-oxobutanamide
• 别名: 4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-(4-methylpyridin-2-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 12.097591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5844321
• LogD (pH = 7.4): -1.4582614
• Log P: 0.9390788
• 摩尔折射率: 94.7544 cm^3
• 极化性: 35.775505 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.01
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4