2-(2-chloro-6-methoxy-4-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetamide

• ChemBase编号: 434203
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: N1([C@H]2CN(Cc3cc(c(c(c3)OC)OCC(=O)N)Cl)CC[C@@H]1CC2)C
• Canonical SMILES: COc1cc(CN2CC[C@H]3N([C@@H](C2)CC3)C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-21-13-3-4-14(21)10-22(6-5-13)9-12-7-15(19)18(16(8-12)24-2)25-11-17(20)23/h7-8,13-14H,3-6,9-11H2,1-2H3,(H2,20,23)/t13-,14+/m0/s1
• InChIKey: QCDUXZPNHLOEEO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxy-4-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-6-methoxy-4-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-6-methoxy-4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.324187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1594708
• LogD (pH = 7.4): -0.99122566
• Log P: 1.3067963
• 摩尔折射率: 98.0356 cm^3
• 极化性: 38.49232 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6