(1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-[(3-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 595127
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3cc(F)ccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H25FN4O3/c1-22(2)17(25)12-24-16-7-6-14(18(24)26)10-23(11-16)19(27)21-9-13-4-3-5-15(20)8-13/h3-5,8,14,16H,6-7,9-12H2,1-2H3,(H,21,27)/t14-,16+/m0/s1
• InChIKey: VHMOILBNLHXHIM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-[(3-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-[(3-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[2-(dimethylamino)-2-oxoethyl]-N-(3-fluorobenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.050431818
• LogD (pH = 7.4): 0.050431926
• Log P: 0.050431963
• 摩尔折射率: 97.9066 cm^3
• 极化性: 37.320385 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4