N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 487184
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2c(s1)CCCC2)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H28N4O2S/c1-21(2)18(24)12-23-14-8-7-13(19(23)25)9-22(10-14)11-17-20-15-5-3-4-6-16(15)26-17/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CJPYIAOJXUCPED-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-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): -0.23546666
• LogD (pH = 7.4): 0.9036424
• Log P: 0.98127395
• 摩尔折射率: 101.3775 cm^3
• 极化性: 39.198616 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: 2.43
• LOG S: -4.02
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4