(1S,5R)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 555316
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C21H25N5S/c1-2-16(10-22-8-1)11-25-12-17-3-4-18(14-25)26(13-17)15-19-5-6-21(27-19)20-7-9-23-24-20/h1-2,5-10,17-18H,3-4,11-15H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: YOEGDOOPUFBTOL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.381208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69025373
• LogD (pH = 7.4): 1.375049
• Log P: 3.0854962
• 摩尔折射率: 110.0535 cm^3
• 极化性: 43.63326 Å^3
• 极化表面积: 48.05 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: 1.91
• LOG S: -1.29
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5