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

• ChemBase编号: 556244
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)NCCc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22(24-12-10-18-5-2-1-3-6-18)26-16-20-8-9-21(26)17-25(15-20)14-19-7-4-11-23-13-19/h1-7,11,13,20-21H,8-10,12,14-17H2,(H,24,27)/t20-,21+/m0/s1
• InChIKey: MXAPNDZPZGNGQE-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11647842
• LogD (pH = 7.4): 1.6319672
• Log P: 2.2443352
• 摩尔折射率: 107.5275 cm^3
• 极化性: 41.69844 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5