3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase编号: 391900
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2cc(C#N)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O/c22-11-16-4-3-5-18(10-16)21(26)25-13-17-7-8-20(25)15-24(12-17)14-19-6-1-2-9-23-19/h1-6,9-10,17,20H,7-8,12-15H2/t17-,20+/m0/s1
• InChIKey: GAVQEKKNPMBTAX-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC传统名: 3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• 别名: 3-{[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66904163
• LogD (pH = 7.4): 2.0001585
• Log P: 2.1328127
• 摩尔折射率: 100.4564 cm^3
• 极化性: 38.48459 Å^3
• 极化表面积: 60.23 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: 0
• Log P: 0.76
• LOG S: -1.34
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3