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

• ChemBase编号: 826111
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3cc(C#N)ccc3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H24N4O2/c21-10-14-3-1-6-17(9-14)22-20(26)24-12-15-7-8-18(24)13-23(11-15)19(25)16-4-2-5-16/h1,3,6,9,15-16,18H,2,4-5,7-8,11-13H2,(H,22,26)/t15-,18+/m0/s1
• InChIKey: YPYXMUGKSOWLSZ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-cyanophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-cyanophenyl)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-cyanophenyl)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.029058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0493226
• LogD (pH = 7.4): 2.0493228
• Log P: 2.049324
• 摩尔折射率: 99.2556 cm^3
• 极化性: 37.46418 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 2.05
• LOG S: -3.79
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2