(1S,5R)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 545851
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)Nc2ccc(OCc3occc3)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)OCc1ccco1
• InChI: InChI=1S/C20H23N3O4/c24-19-14-3-1-4-16(21-19)12-23(11-14)20(25)22-15-6-8-17(9-7-15)27-13-18-5-2-10-26-18/h2,5-10,14,16H,1,3-4,11-13H2,(H,21,24)(H,22,25)/t14-,16+/m1/s1
• InChIKey: TUOUPOHULORHJM-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-[4-(2-furylmethoxy)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.65749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9303735
• LogD (pH = 7.4): 1.9303734
• Log P: 1.9303737
• 摩尔折射率: 100.1068 cm^3
• 极化性: 37.994686 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4