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

• ChemBase编号: 863659
• 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)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H23N5O2S/c1-11(2)15-5-16(21-20-15)18(25)22-6-12-3-4-14(8-22)23(17(12)24)7-13-9-26-10-19-13/h5,9-12,14H,3-4,6-8H2,1-2H3,(H,20,21)/t12-,14+/m0/s1
• InChIKey: TZWXJTZRMWNHFB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(propan-2-yl)-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-isopropyl-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-isopropyl-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: 9.720729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0924535
• LogD (pH = 7.4): 1.0907006
• Log P: 1.0927231
• 摩尔折射率: 99.1311 cm^3
• 极化性: 37.349564 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.69
• LOG S: -2.64
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4