N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methylbenzamide

• ChemBase编号: 189610
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C(=O)(NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H26N2O/c1-14-7-2-3-9-16(14)18(21)19-13-15-8-6-12-20-11-5-4-10-17(15)20/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3,(H,19,21)/t15-,17+/m0/s1
• InChIKey: BSPTUJWADWOYRC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methylbenzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methylbenzamide

登记号

• PubChem SID: 164245520
• PubChem CID: 11874047

理论计算性质

• Acid pKa: 15.329859
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.37003508
• LogD (pH = 7.4): 0.95796865
• Log P: 3.0000803
• 摩尔折射率: 87.0568 cm^3
• 极化性: 33.41882 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds