4-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 440451
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)C2(C#N)CCOCC2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H23N5O2/c19-13-18(4-8-25-9-5-18)16(24)23-11-14-2-3-15(23)12-22(10-14)17-20-6-1-7-21-17/h1,6-7,14-15H,2-5,8-12H2/t14-,15+/m0/s1
• InChIKey: JWVKCKPHJOEDHX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7051728
• LogD (pH = 7.4): 0.70729977
• Log P: 0.70732695
• 摩尔折射率: 93.1878 cm^3
• 极化性: 35.060947 Å^3
• 极化表面积: 82.35 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 2