(1S,5R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 471965
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C17H27ClN4O2/c1-4-15-14(16(18)20(2)19-15)11-21-9-12-5-6-13(10-21)22(17(12)23)7-8-24-3/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: FHVFBYLPWALNMC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96863097
• LogD (pH = 7.4): 0.73423165
• Log P: 1.2041582
• 摩尔折射率: 106.1166 cm^3
• 极化性: 36.669746 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6