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

• ChemBase编号: 410984
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C22H28N4O/c27-22(26-16-4-15-25-14-3-6-21(25)17-26)24-20-11-8-18(9-12-20)7-10-19-5-1-2-13-23-19/h1-2,5,8-9,11-13,21H,3-4,6-7,10,14-17H2,(H,24,27)/t21-/m0/s1
• InChIKey: OSELCXYXXVLVAC-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8732275
• LogD (pH = 7.4): 0.52226186
• Log P: 2.890013
• 摩尔折射率: 109.2753 cm^3
• 极化性: 41.53246 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.94
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4