2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 624883
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3nc(sc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-21-14(11-26-12)6-17(24)23-9-13-2-3-15(23)10-22(8-13)18(25)16-7-19-4-5-20-16/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: MJQMWXNOSYKONI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(2-pyrazinylcarbonyl)-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): -0.13346612
• LogD (pH = 7.4): -0.13212568
• Log P: -0.13210857
• 摩尔折射率: 96.3857 cm^3
• 极化性: 36.909256 Å^3
• 极化表面积: 79.29 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: -0.43
• LOG S: -2.85
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3