(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(diphenoxyphosphoryl)carbamate

• ChemBase编号: 188488
• 分子式: C23H29N2O5P
• 平均质量: 444.460521
• 单一同位素质量: 444.18140867
• SMILES: P(=O)(NC(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: O=C(NP(=O)(Oc1ccccc1)Oc1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29N2O5P/c26-23(28-18-19-10-9-17-25-16-8-7-15-22(19)25)24-31(27,29-20-11-3-1-4-12-20)30-21-13-5-2-6-14-21/h1-6,11-14,19,22H,7-10,15-18H2,(H,24,26,27)/t19-,22+/m0/s1
• InChIKey: NOMABACPSDSLOC-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(diphenoxyphosphoryl)carbamate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(diphenoxyphosphoryl)carbamate

登记号

• PubChem SID: 164244398
• PubChem CID: 16397111

理论计算性质

• Acid pKa: 2.5395842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1791525
• LogD (pH = 7.4): 3.187761
• Log P: 3.1797047
• 摩尔折射率: 117.8791 cm^3
• 极化性: 46.78445 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 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