N,N-dimethyl-2-[(1S,5R)-3-(naphthalene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 621545
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c(cc3)cccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-23(2)20(26)14-25-19-10-9-18(22(25)28)12-24(13-19)21(27)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,18-19H,9-10,12-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: KLEGCOLPYKPLQE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(naphthalene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(naphthalene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-3-(2-naphthoyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1367774
• LogD (pH = 7.4): 1.1367775
• Log P: 1.1367775
• 摩尔折射率: 106.6249 cm^3
• 极化性: 41.8772 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.59
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3