(9aS)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 577361
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H26N4O/c27-22(26-15-5-14-25-13-4-9-21(25)17-26)24-20-8-3-6-18(16-20)10-11-19-7-1-2-12-23-19/h1-3,6-8,10-12,16,21H,4-5,9,13-15,17H2,(H,24,27)/b11-10+/t21-/m0/s1
• InChIKey: UIDHGIFKOAJLBY-ZJVMWOEPSA-N

名称和登记号

名称

• IUPAC标准名: (9aS)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: (9aS)-N-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• 别名: (9aS)-N-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43937495
• LogD (pH = 7.4): 0.7011393
• Log P: 3.0532362
• 摩尔折射率: 110.3686 cm^3
• 极化性: 41.6004 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3