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

• ChemBase编号: 564042
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n[nH]c2c1CCC2)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)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N4O3/c1-24-8-7-21-12-6-5-11(16(21)22)9-20(10-12)17(23)15-13-3-2-4-14(13)18-19-15/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: AXQUZSDPYCEGAU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44374192
• LogD (pH = 7.4): 0.44374582
• Log P: 0.443746
• 摩尔折射率: 89.7461 cm^3
• 极化性: 33.549774 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.23
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4