ethyl [(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)carbamoyl]formate

• ChemBase编号: 227966
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(C(=O)OCC)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29N3O4/c1-2-28-21(27)20(26)23-17-10-8-15(9-11-17)19(25)22-14-16-6-5-13-24-12-4-3-7-18(16)24/h8-11,16,18H,2-7,12-14H2,1H3,(H,22,25)(H,23,26)/t16-,18+/m0/s1
• InChIKey: AZUJXOXVFGRAJJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl [(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)carbamoyl]formate
• IUPAC传统名: ethyl [(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)carbamoyl]formate

登记号

• PubChem SID: 164283876
• PubChem CID: 71755086

理论计算性质

• Acid pKa: 10.501646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94725025
• LogD (pH = 7.4): 0.3879707
• Log P: 2.1930587
• 摩尔折射率: 108.1912 cm^3
• 极化性: 40.99323 Å^3
• 极化表面积: 87.74 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