N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 843703
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(oc1)c1ccccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O3/c1-23(2)19(26)13-25-18-9-8-16(21(25)27)10-24(12-18)11-17-14-28-20(22-17)15-6-4-3-5-7-15/h3-7,14,16,18H,8-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: URZONJUNAGCZHX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.89
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.06

JChem

• 摩尔折射率: 115.1344 cm^3
• 极化性: 41.171234 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35311544
• LogD (pH = 7.4): 0.765447
• Log P: 0.8388387