3-(5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 361004
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H28N2O2S/c23-7-1-2-16-10-20(25-15-16)14-22-12-17-3-4-19(22)13-21(11-17)18-5-8-24-9-6-18/h10,15,17-19,23H,3-9,11-14H2/t17-,19+/m0/s1
• InChIKey: QPVNVXOWNACTFG-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1465187
• LogD (pH = 7.4): 0.16940032
• Log P: 1.91241
• 摩尔折射率: 100.2854 cm^3
• 极化性: 39.51138 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.83
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5