(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 398150
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: N1(C(=O)NCc2ccc(F)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H27FN4O2/c1-22(2)18(25)13-23-10-15-5-8-17(12-23)24(11-15)19(26)21-9-14-3-6-16(20)7-4-14/h3-4,6-7,15,17H,5,8-13H2,1-2H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: HKTGDUYDKOOHLH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-N-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.567125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0685731
• LogD (pH = 7.4): 0.4651049
• Log P: 0.709968
• 摩尔折射率: 98.2334 cm^3
• 极化性: 37.576797 Å^3
• 极化表面积: 55.89 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: 1.34
• LOG S: -2.99
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4