N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)furan-2-carboxamide

• ChemBase编号: 227715
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1occc1)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccco1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27N3O3/c26-21(23-15-17-5-3-13-25-12-2-1-6-19(17)25)16-8-10-18(11-9-16)24-22(27)20-7-4-14-28-20/h4,7-11,14,17,19H,1-3,5-6,12-13,15H2,(H,23,26)(H,24,27)/t17-,19+/m0/s1
• InChIKey: CNOPAFXQIHCVLY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)furan-2-carboxamide

登记号

• PubChem SID: 164283625
• PubChem CID: 71754838

理论计算性质

• Acid pKa: 10.040355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7282163
• LogD (pH = 7.4): 0.6067875
• Log P: 2.2140186
• 摩尔折射率: 109.94 cm^3
• 极化性: 41.12908 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 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