4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 478763
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(Nc1cc(cnc1)C)c1ccc(CN2C[C@H]3N(CCC2)CCC3)cc1
• Canonical SMILES: Cc1cncc(c1)NC(=O)c1ccc(cc1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C22H28N4O/c1-17-12-20(14-23-13-17)24-22(27)19-7-5-18(6-8-19)15-25-9-3-11-26-10-2-4-21(26)16-25/h5-8,12-14,21H,2-4,9-11,15-16H2,1H3,(H,24,27)/t21-/m0/s1
• InChIKey: QFHUTZWZTDURLD-NRFANRHFSA-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-ylmethyl]-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-(5-methylpyridin-3-yl)benzamide
• 别名: 4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.90668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9829002
• LogD (pH = 7.4): -0.36778185
• Log P: 2.6749203
• 摩尔折射率: 111.1452 cm^3
• 极化性: 41.98079 Å^3
• 极化表面积: 48.47 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: 2.93
• LOG S: -4.36
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4