N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 626515
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C(#Cc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)C(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N2O2/c1-22(2,26)13-12-17-8-10-18(11-9-17)21(25)23-16-19-6-5-15-24-14-4-3-7-20(19)24/h8-11,19-20,26H,3-7,14-16H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: BVSRIQZSOBFGLP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.687119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47876486
• LogD (pH = 7.4): 0.8520117
• Log P: 2.8903048
• 摩尔折射率: 103.5204 cm^3
• 极化性: 40.365055 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.92
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5