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

• ChemBase编号: 330932
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3c(C)cccc3)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)COc1ccccc1C)C
• InChI: InChI=1S/C20H27N3O4/c1-14-6-4-5-7-17(14)27-13-19(25)22-10-15-8-9-16(11-22)23(20(15)26)12-18(24)21(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: UEHWVORSKFFQHL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.564129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3234513
• LogD (pH = 7.4): 0.32345134
• Log P: 0.32345134
• 摩尔折射率: 100.5075 cm^3
• 极化性: 38.914375 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5