(1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 786693
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nccc3C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)Cn1nccc1C
• InChI: InChI=1S/C17H21N5O2S/c1-12-4-5-19-22(12)9-16(23)20-6-13-2-3-15(8-20)21(17(13)24)7-14-10-25-11-18-14/h4-5,10-11,13,15H,2-3,6-9H2,1H3/t13-,15+/m0/s1
• InChIKey: OAURMZIQUXEGAQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(5-methylpyrazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05899878
• LogD (pH = 7.4): -0.058538314
• Log P: -0.05853244
• 摩尔折射率: 104.6548 cm^3
• 极化性: 35.7214 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.08
• LOG S: -3.06
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4