(9aS)-N-(4-cyanonaphthalen-1-yl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 422837
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(N1C[C@H]2N(CCC1)CCC2)Nc1c2c(c(C#N)cc1)cccc2
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)NC(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H22N4O/c21-13-15-8-9-19(18-7-2-1-6-17(15)18)22-20(25)24-12-4-11-23-10-3-5-16(23)14-24/h1-2,6-9,16H,3-5,10-12,14H2,(H,22,25)/t16-/m0/s1
• InChIKey: CEWTXTDGKUEOLR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (9aS)-N-(4-cyanonaphthalen-1-yl)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: (9aS)-N-(4-cyanonaphthalen-1-yl)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
• 别名: (9aS)-N-(4-cyano-1-naphthyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.530306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8884421
• LogD (pH = 7.4): 0.212629
• Log P: 2.5429795
• 摩尔折射率: 99.6896 cm^3
• 极化性: 38.66239 Å^3
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 1