3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 684002
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(N2CCN(C(=O)CC[C@H]3[C@@H]4N(CCC3)CCCC4)CC2)ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N5O/c26-19(8-7-17-5-3-12-23-11-2-1-6-18(17)23)24-13-15-25(16-14-24)20-21-9-4-10-22-20/h4,9-10,17-18H,1-3,5-8,11-16H2/t17-,18+/m0/s1
• InChIKey: VIEXBWWFMGWCFI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• 别名: (1S,9aR)-1-{3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.391457
• LogD (pH = 7.4): -0.18214437
• Log P: 2.0184622
• 摩尔折射率: 104.0558 cm^3
• 极化性: 39.692604 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.78
• LOG S: -4.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4