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

• ChemBase编号: 740661
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H27N3O2S/c1-13-19-15(12-24-13)8-18(22)21-10-14-2-3-17(21)11-20(9-14)16-4-6-23-7-5-16/h12,14,16-17H,2-11H2,1H3/t14-,17+/m0/s1
• InChIKey: ZFWXISSMMRLZTJ-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-(oxan-4-yl)-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-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -2.5738304
• LogD (pH = 7.4): -1.2455508
• Log P: 0.7975033
• 摩尔折射率: 94.6053 cm^3
• 极化性: 36.905968 Å^3
• 极化表面积: 45.67 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: 2.87
• LOG S: -4.2
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3