(1S,5R)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 760501
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)Nc2ccc(n3c(ncc3)C)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)n1ccnc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-20-9-10-24(13)17-7-5-15(6-8-17)22-19(26)23-11-14-3-2-4-16(12-23)21-18(14)25/h5-10,14,16H,2-4,11-12H2,1H3,(H,21,25)(H,22,26)/t14-,16+/m1/s1
• InChIKey: PKSJAPKFZPQIFN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[4-(2-methylimidazol-1-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2373696
• LogD (pH = 7.4): 1.0553392
• Log P: 1.1895543
• 摩尔折射率: 109.0292 cm^3
• 极化性: 37.83827 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.21
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 2