N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 335140
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12nc(c(nc1non2)NC[C@H]1[C@@H]2N(CCC1)CCCC2)N1CCCC1
• Canonical SMILES: C1C[C@@H](CNc2nc3nonc3nc2N2CCCC2)[C@@H]2N(C1)CCCC2
• InChI: InChI=1S/C18H27N7O/c1-2-8-24-11-5-6-13(14(24)7-1)12-19-17-18(25-9-3-4-10-25)21-16-15(20-17)22-26-23-16/h13-14H,1-12H2,(H,19,20,22)/t13-,14+/m0/s1
• InChIKey: WWSQJIRMIKKTFX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 18.10334
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1919767
• LogD (pH = 7.4): 0.19753681
• Log P: 2.152564
• 摩尔折射率: 105.7395 cm^3
• 极化性: 37.294262 Å^3
• 极化表面积: 83.21 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: 6
• 质子供体: 1
• Log P: 4.68
• LOG S: -3.5
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4