N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase编号: 227517
• 分子式: C18H32N2OS2
• 平均质量: 356.58948
• 单一同位素质量: 356.19560565
• SMILES: N12[C@@H]([C@H](CNC(=O)CCCCC3SSCC3)CCC1)CCCC2
• Canonical SMILES: O=C(NC[C@@H]1CCCN2[C@@H]1CCCC2)CCCCC1SSCC1
• InChI: InChI=1S/C18H32N2OS2/c21-18(9-2-1-7-16-10-13-22-23-16)19-14-15-6-5-12-20-11-4-3-8-17(15)20/h15-17H,1-14H2,(H,19,21)/t15-,16?,17+/m0/s1
• InChIKey: WUXOMLJRVBXHKV-RPCGPGEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(1,2-dithiolan-3-yl)pentanamide

登记号

• PubChem SID: 164283427
• PubChem CID: 71754647

理论计算性质

• Acid pKa: 16.059889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.40361974
• LogD (pH = 7.4): 0.9159669
• Log P: 2.9696097
• 摩尔折射率: 103.0728 cm^3
• 极化性: 40.598248 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 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