dibutyl {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate

• ChemBase编号: 183445
• 分子式: C18H36NO3PS
• 平均质量: 377.522101
• 单一同位素质量: 377.21535165
• SMILES: P(=O)(SC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCCCC)OCCCC
• Canonical SMILES: CCCCOP(=O)(SC[C@@H]1CCCN2[C@@H]1CCCC2)OCCCC
• InChI: InChI=1S/C18H36NO3PS/c1-3-5-14-21-23(20,22-15-6-4-2)24-16-17-10-9-13-19-12-8-7-11-18(17)19/h17-18H,3-16H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KZIOEMZRHQTBTC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: dibutyl {[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanyl}phosphonate
• IUPAC传统名: dibutyl [(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl]sulfanylphosphonate

登记号

• PubChem SID: 164239355
• PubChem CID: 40535391

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.440247
• LogD (pH = 7.4): 2.9753587
• Log P: 4.695617
• 摩尔折射率: 104.3274 cm^3
• 极化性: 41.741386 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: C-P Diastereomers
• 分类: Rare Derivatives of Natural Compounds