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

• ChemBase编号: 400874
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H21N5OS/c1-12-4-19-16(5-18-12)17(23)22-7-13-2-3-15(22)9-21(6-13)8-14-10-24-11-20-14/h4-5,10-11,13,15H,2-3,6-9H2,1H3/t13-,15+/m0/s1
• InChIKey: XCKFVJOKHMQKJK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-pyrazinyl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8359136
• LogD (pH = 7.4): 0.17963041
• Log P: 0.2350574
• 摩尔折射率: 92.0058 cm^3
• 极化性: 35.342392 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.8
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3