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

• ChemBase编号: 850570
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2ccncc2)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)c1ccncc1)Cc1csc(n1)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-21-16(12-26-13)8-18(24)23-10-14-2-3-17(23)11-22(9-14)19(25)15-4-6-20-7-5-15/h4-7,12,14,17H,2-3,8-11H2,1H3/t14-,17+/m0/s1
• InChIKey: OJIZZRNQUGMYPW-WMLDXEAASA-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-(pyridine-4-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-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6955064
• LogD (pH = 7.4): 0.6996604
• Log P: 0.6997135
• 摩尔折射率: 98.9146 cm^3
• 极化性: 37.760082 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.1
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3