(1S,5R)-6-(cyclobutylmethyl)-3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 335264
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1scc(C#CCO)c1)CC1CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O2S/c23-8-2-5-16-9-19(25-14-16)13-21-11-17-6-7-18(12-21)22(20(17)24)10-15-3-1-4-15/h9,14-15,17-18,23H,1,3-4,6-8,10-13H2/t17-,18+/m0/s1
• InChIKey: OFZWPBABAOCFOE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17976773
• LogD (pH = 7.4): 1.9235784
• Log P: 2.5168338
• 摩尔折射率: 98.0261 cm^3
• 极化性: 38.507553 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6