(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 406316
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)c2c(SC)cccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H26N4OS/c1-14-18(22-13-21-14)12-23-9-15-7-8-16(11-23)24(10-15)20(25)17-5-3-4-6-19(17)26-2/h3-6,13,15-16H,7-12H2,1-2H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: RTKKDKKAYBUVLB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-(methylthio)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.098643966
• LogD (pH = 7.4): 1.6113495
• Log P: 1.9740355
• 摩尔折射率: 107.5966 cm^3
• 极化性: 41.021362 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4