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

• ChemBase编号: 709982
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)c2nccnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1nccnc1
• InChI: InChI=1S/C18H21N5O/c24-18(17-9-19-7-8-21-17)23-11-14-4-5-16(23)13-22(10-14)12-15-3-1-2-6-20-15/h1-3,6-9,14,16H,4-5,10-13H2/t14-,16+/m0/s1
• InChIKey: VLSPNHDDCUGKDH-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0662279
• LogD (pH = 7.4): 0.13502374
• Log P: 0.22722203
• 摩尔折射率: 90.049 cm^3
• 极化性: 34.873013 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -1.2
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3