(1S,5R)-3-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 853625
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(nn(c1)CCO)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cn(nc1C)CCO
• InChI: InChI=1S/C17H28N4O3/c1-13-15(11-20(18-13)5-7-22)10-19-9-14-3-4-16(12-19)21(17(14)23)6-8-24-2/h11,14,16,22H,3-10,12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: BDATZJHOXGOOSN-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8217509
• LogD (pH = 7.4): -1.0818717
• Log P: -0.50553495
• 摩尔折射率: 102.9761 cm^3
• 极化性: 35.376038 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.42
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7