1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 416821
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CSc3n(cnn3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CSc1nncn1C
• InChI: InChI=1S/C18H26N6O2S/c1-12-16(13(2)26-21-12)9-23-6-14-4-5-15(8-23)24(7-14)17(25)10-27-18-20-19-11-22(18)3/h11,14-15H,4-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: OQBPRUCJZMFCGM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.690544
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.142728
• LogD (pH = 7.4): -0.42701632
• Log P: 0.07468201
• 摩尔折射率: 107.873 cm^3
• 极化性: 39.944622 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.94
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5