N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 558228
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N12[C@@H](C[C@H](NC(=O)c3oc(C#CC(O)(C)C)cc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,23)7-6-15-4-5-16(24-15)17(22)19-13-10-14-12-20(3)8-9-21(14)11-13/h4-5,13-14,23H,8-12H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: OLMLDIHARBQRBC-KBPBESRZSA-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]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.490787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.574784
• LogD (pH = 7.4): -0.8233274
• Log P: 0.3051889
• 摩尔折射率: 90.1123 cm^3
• 极化性: 35.102947 Å^3
• 极化表面积: 68.95 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.19
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 4