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

• ChemBase编号: 790236
• 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)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H23N5O2S/c1-3-23-16(6-12(2)20-23)18(25)21-7-13-4-5-15(9-21)22(17(13)24)8-14-10-26-11-19-14/h6,10-11,13,15H,3-5,7-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: HOGWEVHYKVUQCA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-ethyl-5-methylpyrazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-3-methyl-1H-pyrazol-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3294293
• LogD (pH = 7.4): 0.32968187
• Log P: 0.3296851
• 摩尔折射率: 109.8943 cm^3
• 极化性: 37.272903 Å^3
• 极化表面积: 71.33 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: -1.19
• LOG S: -2.22
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4