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

• ChemBase编号: 755872
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(nn(c1C)C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H23N5O2S/c1-11-16(12(2)21(3)20-11)18(25)22-6-13-4-5-15(8-22)23(17(13)24)7-14-9-26-10-19-14/h9-10,13,15H,4-8H2,1-3H3/t13-,15+/m0/s1
• InChIKey: OFMHZLYPFYGTRU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-(trimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2518073
• LogD (pH = 7.4): 0.2524294
• Log P: 0.25243732
• 摩尔折射率: 110.4179 cm^3
• 极化性: 37.19676 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3