(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 536379
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)N(c1ccccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)N(c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-23(19-8-3-2-4-9-19)21(26)25-14-17-10-11-20(25)16-24(13-17)15-18-7-5-6-12-22-18/h2-9,12,17,20H,10-11,13-16H2,1H3/t17-,20+/m0/s1
• InChIKey: UBDAECNBIRLQEN-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-methyl-N-phenyl-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6437387
• LogD (pH = 7.4): 2.035955
• Log P: 2.194307
• 摩尔折射率: 102.312 cm^3
• 极化性: 39.842648 Å^3
• 极化表面积: 39.68 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: 2.44
• LOG S: -2.54
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3