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

• ChemBase编号: 726402
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(n[nH]c3)CCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-3-16-15(6-20-21-16)18(25)22-7-12-4-5-14(9-22)23(17(12)24)8-13-10-26-11-19-13/h6,10-12,14H,2-5,7-9H2,1H3,(H,20,21)/t12-,14+/m0/s1
• InChIKey: BMYCHTSTVBXFBH-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.460994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0740111
• LogD (pH = 7.4): 1.0742633
• Log P: 1.0743045
• 摩尔折射率: 99.2801 cm^3
• 极化性: 37.348495 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.33
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5