2-(3-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide

• ChemBase编号: 610371
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(OCC(=O)N)ccc1)CC1CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H31N3O2/c22-21(25)15-26-20-6-2-5-17(9-20)10-23-11-18-7-8-19(14-23)24(13-18)12-16-3-1-4-16/h2,5-6,9,16,18-19H,1,3-4,7-8,10-15H2,(H2,22,25)/t18-,19+/m0/s1
• InChIKey: WKKOHFJXHGZLRQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5838835
• LogD (pH = 7.4): 0.5400448
• Log P: 2.0703638
• 摩尔折射率: 103.3852 cm^3
• 极化性: 40.7008 Å^3
• 极化表面积: 58.8 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: 2.09
• LOG S: -3.59
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 7