2-(3-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide

• ChemBase编号: 820363
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(OCC(=O)N)ccc1)CC1CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c21-19(24)13-26-18-3-1-2-15(8-18)9-22-11-16-6-7-17(12-22)23(20(16)25)10-14-4-5-14/h1-3,8,14,16-17H,4-7,9-13H2,(H2,21,24)/t16-,17+/m0/s1
• InChIKey: WZQQDXSWXTYTQD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5326478
• LogD (pH = 7.4): 0.23482747
• Log P: 0.96625906
• 摩尔折射率: 98.4574 cm^3
• 极化性: 38.546986 Å^3
• 极化表面积: 75.87 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: 1.01
• LOG S: -2.67
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7