(1S,5R)-3-(2-methoxypyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 444951
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(nccc3)OC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H20N4O3S/c1-25-16-15(3-2-6-19-16)18(24)21-7-12-4-5-14(9-21)22(17(12)23)8-13-10-26-11-20-13/h2-3,6,10-12,14H,4-5,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: SWRIWRXTUFNSTN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methoxypyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methoxypyridine-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methoxypyridin-3-yl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71255225
• LogD (pH = 7.4): 0.712757
• Log P: 0.7127596
• 摩尔折射率: 96.3931 cm^3
• 极化性: 36.7273 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.11
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4