(1S,5R)-3-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 482605
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H30N4O3/c1-27-10-9-24-16-8-7-15(19(24)25)12-23(13-16)20(26)17-11-21-22-18(17)14-5-3-2-4-6-14/h11,14-16H,2-10,12-13H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: IISMBOAVXFRWBV-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.530878
• LogD (pH = 7.4): 1.5309175
• Log P: 1.5309888
• 摩尔折射率: 102.9991 cm^3
• 极化性: 39.115715 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5