2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carboxamide

• ChemBase编号: 733949
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(C(=O)N)ccn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H19N5O2S/c18-16(23)11-3-4-19-15(5-11)21-6-12-1-2-14(8-21)22(17(12)24)7-13-9-25-10-20-13/h3-5,9-10,12,14H,1-2,6-8H2,(H2,18,23)/t12-,14+/m0/s1
• InChIKey: ZAUQMYYKBHGRHD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carboxamide
• 别名: 2-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46675572
• LogD (pH = 7.4): 0.53024584
• Log P: 0.5311226
• 摩尔折射率: 94.5651 cm^3
• 极化性: 35.333294 Å^3
• 极化表面积: 92.42 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: -0.57
• LOG S: -2.63
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4