(1S,9aR)-1-({4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-octahydro-1H-quinolizine

• ChemBase编号: 597817
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n[nH]c(c1)C1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)c1occc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCC(CC1)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C22H32N4O/c1-2-10-26-11-3-5-18(21(26)6-1)16-25-12-8-17(9-13-25)19-15-20(24-23-19)22-7-4-14-27-22/h4,7,14-15,17-18,21H,1-3,5-6,8-13,16H2,(H,23,24)/t18-,21+/m0/s1
• InChIKey: BQHLVWVESIQTMY-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-({4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-({4-[5-(furan-2-yl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-({4-[3-(2-furyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)octahydro-2H-quinolizine

理论计算性质

JChem

• Acid pKa: 13.131395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.41584
• LogD (pH = 7.4): -0.043820437
• Log P: 3.1400092
• 摩尔折射率: 109.5532 cm^3
• 极化性: 43.397804 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.92
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 4