(1S,5R)-N,N-diethyl-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 690333
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(C(=O)N(CC)CC)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCN(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1)CC
• InChI: InChI=1S/C16H25N5O/c1-3-19(4-2)16(22)21-11-13-5-6-14(21)12-20(10-13)15-9-17-7-8-18-15/h7-9,13-14H,3-6,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YZBUGRUASPIUCI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-diethyl-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N,N-diethyl-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N,N-diethyl-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71181494
• LogD (pH = 7.4): 0.71192354
• Log P: 0.7119249
• 摩尔折射率: 86.5963 cm^3
• 极化性: 32.670513 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3