(1S,5R)-3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 562999
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-5-23-17(10-16(20-23)13(2)3)19(25)21-11-14-6-7-15(12-21)22(18(14)24)8-9-26-4/h10,13-15H,5-9,11-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: ANBYUVOXYYULCK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Log P: 1.0614939
• 摩尔折射率: 110.8404 cm^3
• 极化性: 37.922955 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0614247
• LogD (pH = 7.4): 1.061493

Provided by Chembridge

• Log P: -0.22
• LOG S: -2.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0