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

• ChemBase编号: 365063
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-3-13-6-16(21-20-13)18(25)22-7-12-4-5-15(9-22)23(17(12)24)8-14-10-26-11-19-14/h6,10-12,15H,2-5,7-9H2,1H3,(H,20,21)/t12-,15+/m0/s1
• InChIKey: ROYGZIANMLPLOW-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-propyl-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-(5-propyl-2H-pyrazole-3-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-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

• Acid pKa: 9.766989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9940174
• LogD (pH = 7.4): 0.99248636
• Log P: 0.99430555
• 摩尔折射率: 99.1576 cm^3
• 极化性: 37.349854 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: -0.5
• LOG S: -2.81
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5