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

• ChemBase编号: 713308
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C18H27ClN4O2/c1-13-17(19)11-22(20-13)12-18(24)23-9-14-2-3-16(23)10-21(8-14)15-4-6-25-7-5-15/h11,14-16H,2-10,12H2,1H3/t14-,16+/m0/s1
• InChIKey: FURAEEVVKKSWBG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-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-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-chloro-3-methyl-1H-pyrazol-1-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): -2.7331219
• LogD (pH = 7.4): -1.3949381
• Log P: 0.6333054
• 摩尔折射率: 108.4049 cm^3
• 极化性: 37.860783 Å^3
• 极化表面积: 50.6 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: 3.77
• LOG S: -5.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3