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

• ChemBase编号: 701845
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-20(2)18(23)22-12-16-6-7-17(13-22)21(11-16)10-15-5-3-4-14(8-15)9-19/h3-5,8,16-17H,6-7,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QJBZCXZZEJOZGU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.73425055
• LogD (pH = 7.4): 0.99315786
• Log P: 1.5286454
• 摩尔折射率: 90.9351 cm^3
• 极化性: 34.824234 Å^3
• 极化表面积: 50.58 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: 0
• Log P: 1.81
• LOG S: -3.29
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 2