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

• ChemBase编号: 760577
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nccs1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nccs1)C
• InChI: InChI=1S/C15H22N4O2S/c1-17(2)14(20)10-19-12-4-3-11(15(19)21)7-18(8-12)9-13-16-5-6-22-13/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: QOFNCJCYULAGOD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3473065
• LogD (pH = 7.4): -0.51111895
• Log P: -0.4773356
• 摩尔折射率: 84.381 cm^3
• 极化性: 32.742767 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.75
• LOG S: -2.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4