N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 739845
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(#Cc1ccc(C(=O)NCCC23N(CCC2)CCC3)cc1)C(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NCCC12CCCN2CCC1
• InChI: InChI=1S/C21H28N2O2/c1-20(2,25)12-9-17-5-7-18(8-6-17)19(24)22-14-13-21-10-3-15-23(21)16-4-11-21/h5-8,25H,3-4,10-11,13-16H2,1-2H3,(H,22,24)
• InChIKey: VENFOWBNXPOPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[2-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.687455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1554849
• LogD (pH = 7.4): -0.48414144
• Log P: 2.324943
• 摩尔折射率: 99.0642 cm^3
• 极化性: 38.522053 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6