3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 734877
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(C2CN(C2)C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N4O/c1-15-12-16(2)24(21-15)18-13-23(14-18)20(25)9-8-17-6-5-11-22-10-4-3-7-19(17)22/h12,17-19H,3-11,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: YIYPFTQXMFUWEU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-3-oxopropyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4367936
• LogD (pH = 7.4): -0.22691256
• Log P: 1.9737012
• 摩尔折射率: 111.3317 cm^3
• 极化性: 38.830975 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4