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

• ChemBase编号: 318076
• 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)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1cccc(c1)N(C)C
• InChI: InChI=1S/C22H28N4O/c1-24(2)20-7-3-6-19(11-20)22(27)26-15-18-8-9-21(26)16-25(14-18)13-17-5-4-10-23-12-17/h3-7,10-12,18,21H,8-9,13-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: FYGASYORCHZUOZ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[(1S*,5R*)-3-(3-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): -0.0019350207
• LogD (pH = 7.4): 1.7395114
• Log P: 2.3032885
• 摩尔折射率: 109.6856 cm^3
• 极化性: 41.4809 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: 1.35
• LOG S: -1.71
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4