1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 772653
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4OS/c1-15-20(23-14-22-15)13-24-10-17-3-6-18(12-24)25(11-17)21(26)9-16-4-7-19(27-2)8-5-16/h4-5,7-8,14,17-18H,3,6,9-13H2,1-2H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: IRUAAZUVBOASEX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{[4-(methylthio)phenyl]acetyl}-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): -0.31314012
• LogD (pH = 7.4): 1.4646239
• Log P: 1.9542009
• 摩尔折射率: 111.648 cm^3
• 极化性: 43.07533 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5