N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 563980
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N12[C@@H]([C@H](CNC(=O)c3cc(CCC(O)(C)C)ccc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-11-17-7-5-8-18(15-17)21(25)23-16-19-9-6-14-24-13-4-3-10-20(19)24/h5,7-8,15,19-20,26H,3-4,6,9-14,16H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: ODILYJWVEBOFNY-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21844612
• LogD (pH = 7.4): 1.1147875
• Log P: 3.1496909
• 摩尔折射率: 107.2445 cm^3
• 极化性: 41.39743 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: 3.23
• LOG S: -4.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6