1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 701422
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)Cc2ccncc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)Cc1ccncc1
• InChI: InChI=1S/C18H21N5O/c24-18(9-14-3-5-19-6-4-14)23-12-15-1-2-16(23)13-22(11-15)17-10-20-7-8-21-17/h3-8,10,15-16H,1-2,9,11-13H2/t15-,16+/m0/s1
• InChIKey: HEHXPYCCKYRRBS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-yl)ethanone
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-(4-pyridinylacetyl)-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): 0.38773686
• LogD (pH = 7.4): 0.4994843
• Log P: 0.5011698
• 摩尔折射率: 91.194 cm^3
• 极化性: 34.69701 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.71
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3