(1S,5R)-3-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 502099
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(c(cc1)OCC)CO)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H26N2O3/c1-3-23-17-7-4-13(8-15(17)12-21)9-20-10-14-5-6-16(11-20)19(2)18(14)22/h4,7-8,14,16,21H,3,5-6,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: NUEPDBFVNUEBLC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-ethoxy-3-(hydroxymethyl)benzyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.673584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3361834
• LogD (pH = 7.4): 0.42465037
• Log P: 1.1040993
• 摩尔折射率: 90.1731 cm^3
• 极化性: 34.990997 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5