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

• ChemBase编号: 745904
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3nonc3C)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)Cc1nonc1C)C
• InChI: InChI=1S/C16H23N5O4/c1-10-13(18-25-17-10)6-14(22)20-7-11-4-5-12(8-20)21(16(11)24)9-15(23)19(2)3/h11-12H,4-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: VJWSNQKAVCYNMR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)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-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.766468
• LogD (pH = 7.4): -1.766468
• Log P: -1.766468
• 摩尔折射率: 88.8162 cm^3
• 极化性: 33.48004 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: -1.51
• LOG S: -1.77
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4