N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-5-(1H-pyrrol-1-yl)benzamide

• ChemBase编号: 707169
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)cc(n2cccc2)ccc1O
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C19H24N4O2/c1-21-8-9-23-12-14(10-16(23)13-21)20-19(25)17-11-15(4-5-18(17)24)22-6-2-3-7-22/h2-7,11,14,16,24H,8-10,12-13H2,1H3,(H,20,25)/t14-,16-/m0/s1
• InChIKey: CKQFXXCQBYMWFR-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-5-(1H-pyrrol-1-yl)benzamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-5-(pyrrol-1-yl)benzamide
• 别名: 2-hydroxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-5-(1H-pyrrol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.360506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7415987
• LogD (pH = 7.4): 0.98051244
• Log P: 1.895761
• 摩尔折射率: 108.0724 cm^3
• 极化性: 38.07265 Å^3
• 极化表面积: 60.74 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.34
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 3