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

• ChemBase编号: 378462
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CN(c1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H28N4O/c1-24(2)21-6-4-3-5-20(21)22(27)26-15-18-7-8-19(26)16-25(14-18)13-17-9-11-23-12-10-17/h3-6,9-12,18-19H,7-8,13-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: XGNZGVKABNBTPE-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.044375345
• LogD (pH = 7.4): 1.703004
• Log P: 2.3032885
• 摩尔折射率: 109.6856 cm^3
• 极化性: 41.481804 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4