5'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

• ChemBase编号: 826210
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 342.27834711
• SMILES: c12C3(N(C[C@H]4[C@@H]5N(CCC4)CCCC5)CCc1nc[nH]2)CCCCC3
• Canonical SMILES: C1CCC2(CC1)N(CCc1c2[nH]cn1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H34N4/c1-3-10-21(11-4-1)20-18(22-16-23-20)9-14-25(21)15-17-7-6-13-24-12-5-2-8-19(17)24/h16-17,19H,1-15H2,(H,22,23)/t17-,19+/m0/s1
• InChIKey: SFESPDWQHIKBQU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 5'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• IUPAC传统名: 5'-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• 别名: 5'-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

理论计算性质

JChem

• Acid pKa: 13.582444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5500382
• LogD (pH = 7.4): 1.2006449
• Log P: 2.9480217
• 摩尔折射率: 103.0511 cm^3
• 极化性: 40.36191 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.49
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2