N,N-dimethyl-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline

• ChemBase编号: 529950
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H25N5O2/c1-24(2)17-7-4-16(5-8-17)20(27)26-13-15-3-6-18(26)14-25(12-15)21(28)19-11-22-9-10-23-19/h4-5,7-11,15,18H,3,6,12-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: VUCWDFRUMVLHDM-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-4-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• 别名: N,N-dimethyl-4-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82411844
• LogD (pH = 7.4): 0.8280122
• Log P: 0.82806206
• 摩尔折射率: 107.4858 cm^3
• 极化性: 40.07348 Å^3
• 极化表面积: 69.64 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: 0.1
• LOG S: -3.36
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3