2-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 789639
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2CN(CC(=O)NCc3c(OC)cccc3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H31N3O2/c1-26-20-5-3-2-4-18(20)10-22-21(25)15-23-11-17-8-9-19(14-23)24(13-17)12-16-6-7-16/h2-5,16-17,19H,6-15H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: WJEVHMKUNGDLNG-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5804965
• LogD (pH = 7.4): -0.30528942
• Log P: 1.8494711
• 摩尔折射率: 103.6809 cm^3
• 极化性: 40.70161 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7