N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2,3-dihydro-1-benzofuran-6-yl)acetamide

• ChemBase编号: 228228
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N12[C@@H]([C@H](CNC(=O)Cc3cc4OCCc4cc3)CCC1)CCCC2
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N2O2/c23-20(13-15-6-7-16-8-11-24-19(16)12-15)21-14-17-4-3-10-22-9-2-1-5-18(17)22/h6-7,12,17-18H,1-5,8-11,13-14H2,(H,21,23)/t17-,18+/m0/s1
• InChIKey: YTQCPXRATSNDFS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2,3-dihydro-1-benzofuran-6-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2,3-dihydro-1-benzofuran-6-yl)acetamide

登记号

• PubChem SID: 164284138
• PubChem CID: 71755343

理论计算性质

• Acid pKa: 15.7873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.024185
• LogD (pH = 7.4): 0.29539898
• Log P: 2.3490417
• 摩尔折射率: 95.8398 cm^3
• 极化性: 37.2537 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 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