(1S,5R)-3-[(dimethylcarbamoyl)methyl]-N-(2,3-dimethylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 827112
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)Nc2c(c(ccc2)C)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C20H30N4O2/c1-14-6-5-7-18(15(14)2)21-20(26)24-11-16-8-9-17(24)12-23(10-16)13-19(25)22(3)4/h5-7,16-17H,8-13H2,1-4H3,(H,21,26)/t16-,17+/m0/s1
• InChIKey: OKEZDRBZZDZYJH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.579986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10891543
• LogD (pH = 7.4): 1.6424534
• Log P: 1.8872042
• 摩尔折射率: 105.0452 cm^3
• 极化性: 39.566624 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.41
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3