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

• ChemBase编号: 503344
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CC[C@H]2[C@@H]3N(CCC2)CCCC3)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29N3O/c24-20(23-14-18(15-23)17-5-3-10-21-13-17)9-8-16-6-4-12-22-11-2-1-7-19(16)22/h3,5,10,13,16,18-19H,1-2,4,6-9,11-12,14-15H2/t16-,19+/m0/s1
• InChIKey: SFJPSWYLJNAKGF-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-oxo-3-[3-(3-pyridinyl)-1-azetidinyl]propyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6835855
• LogD (pH = 7.4): -0.39294726
• Log P: 1.8088366
• 摩尔折射率: 96.1478 cm^3
• 极化性: 37.602867 Å^3
• 极化表面积: 36.44 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: 2.18
• LOG S: -2.15
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4