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

• ChemBase编号: 844222
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(nn(cc1)C)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)c1ccn(n1)C
• InChI: InChI=1S/C15H22N4O3/c1-17-6-5-13(16-17)15(21)18-9-11-3-4-12(10-18)19(14(11)20)7-8-22-2/h5-6,11-12H,3-4,7-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: MYYBQIRDBBLZAR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -0.20435862
• LogD (pH = 7.4): -0.20435715
• Log P: -0.20435713
• 摩尔折射率: 92.0494 cm^3
• 极化性: 30.67747 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -2.09
• LOG S: -0.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4