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

• ChemBase编号: 680754
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)18(25)13-23-10-15-6-7-17(12-23)24(11-15)19(26)21-16-5-3-4-14(8-16)9-20/h3-5,8,15,17H,6-7,10-13H2,1-2H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: GBHSGPHQCBNBRW-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.02914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0399655
• LogD (pH = 7.4): 0.4813204
• Log P: 0.71645755
• 摩尔折射率: 100.6844 cm^3
• 极化性: 37.878086 Å^3
• 极化表面积: 79.68 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.96
• 极化表面积: 79.68 Å^2
• 可自由旋转的化学键: 3