(1S,5R)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 738323
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)Nc2ccc(Oc3cnccc3)cc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-19-14-3-1-4-16(22-19)13-24(12-14)20(26)23-15-6-8-17(9-7-15)27-18-5-2-10-21-11-18/h2,5-11,14,16H,1,3-4,12-13H2,(H,22,25)(H,23,26)/t14-,16+/m1/s1
• InChIKey: MKPBTOUZSFHIKH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-10-oxo-N-[4-(pyridin-3-yloxy)phenyl]-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.57878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5386041
• LogD (pH = 7.4): 1.5853021
• Log P: 1.5859399
• 摩尔折射率: 100.724 cm^3
• 极化性: 38.429935 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.46
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3