5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 824214
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C[C@H]3N(CCC2)CCC3)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C20H24N4O2/c1-14-5-7-15(8-6-14)18-21-12-17(19(25)22-18)20(26)24-11-3-10-23-9-2-4-16(23)13-24/h5-8,12,16H,2-4,9-11,13H2,1H3,(H,21,22,25)/t16-/m0/s1
• InChIKey: NRFWGIWAZYGEBF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.052056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08027584
• LogD (pH = 7.4): 1.6086842
• Log P: 3.4798212
• 摩尔折射率: 112.4675 cm^3
• 极化性: 38.823013 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2