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

• ChemBase编号: 583456
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H25N5OS/c1-12(2)16-5-17(21-20-16)18(24)23-7-13-3-4-15(23)9-22(6-13)8-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: MFSORDDBLFPKRW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.717871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5690609
• LogD (pH = 7.4): 1.6782923
• Log P: 1.7522591
• 摩尔折射率: 99.4579 cm^3
• 极化性: 37.613792 Å^3
• 极化表面积: 65.12 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: 0.09
• LOG S: -3.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4