N-phenyl-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 465337
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-21(23-18-6-2-1-3-7-18)16-25-13-17-9-10-20(25)15-24(12-17)14-19-8-4-5-11-22-19/h1-8,11,17,20H,9-10,12-16H2,(H,23,26)/t17-,20+/m0/s1
• InChIKey: RIZGPHYNLPMCLW-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-phenyl-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-phenyl-2-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.500673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21751375
• LogD (pH = 7.4): 1.5313255
• Log P: 2.107933
• 摩尔折射率: 104.155 cm^3
• 极化性: 40.24119 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.16
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5