2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 721846
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H24N6OS/c1-12-4-16(18)23(20-12)9-17(24)22-6-13-2-3-15(22)8-21(5-13)7-14-10-25-11-19-14/h4,10-11,13,15H,2-3,5-9,18H2,1H3/t13-,15+/m0/s1
• InChIKey: SVUAEVAOCAAXFR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5426098
• LogD (pH = 7.4): -0.30324104
• Log P: -0.20682256
• 摩尔折射率: 108.3771 cm^3
• 极化性: 37.131577 Å^3
• 极化表面积: 80.28 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: 0.07
• LOG S: -3.2
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4