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

• ChemBase编号: 711167
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n[nH]c2c1CCCC2)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]c2c1CCCC2
• InChI: InChI=1S/C18H26N4O3/c1-25-9-8-22-13-7-6-12(17(22)23)10-21(11-13)18(24)16-14-4-2-3-5-15(14)19-20-16/h12-13H,2-11H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: YEKIWWKZZLOXSX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.951999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88831055
• LogD (pH = 7.4): 0.8883145
• Log P: 0.88831466
• 摩尔折射率: 94.3471 cm^3
• 极化性: 35.380383 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: -0.26
• LOG S: -2.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4