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

• ChemBase编号: 344144
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H28N4O/c1-24(2)20-8-5-6-18(12-20)22(27)26-14-17-9-10-21(26)16-25(13-17)15-19-7-3-4-11-23-19/h3-8,11-12,17,21H,9-10,13-16H2,1-2H3/t17-,21+/m0/s1
• InChIKey: CFPREBLJNVUVDP-LAUBAEHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.48175 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81013495
• LogD (pH = 7.4): 2.2203093
• Log P: 2.3847604
• 摩尔折射率: 109.1634 cm^3

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.71