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

• ChemBase编号: 669104
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C(=O)Nc3ccccc3)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)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H24N4O4/c1-21(2)16(24)12-23-15-9-8-13(18(23)26)10-22(11-15)19(27)17(25)20-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,20,25)/t13-,15+/m0/s1
• InChIKey: DRLYTJAHTLHIFP-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.264193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31297833
• LogD (pH = 7.4): -0.313034
• Log P: -0.31297758
• 摩尔折射率: 99.5764 cm^3
• 极化性: 37.698288 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4