(1S,5R)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 514179
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(OCCO)ccc1)CCC
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CCC
• InChI: InChI=1S/C19H28N2O3/c1-2-8-21-17-7-6-16(19(21)23)13-20(14-17)12-15-4-3-5-18(11-15)24-10-9-22/h3-5,11,16-17,22H,2,6-10,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: JPIBUROVJRGUMV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-hydroxyethoxy)benzyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70805246
• LogD (pH = 7.4): 1.048778
• Log P: 1.7038695
• 摩尔折射率: 94.1735 cm^3
• 极化性: 36.83763 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7