(1S,5R)-6-(cyclobutylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 325953
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)O)CC1CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N2O3/c1-25-19-8-5-15(9-18(19)23)10-21-12-16-6-7-17(13-21)22(20(16)24)11-14-3-2-4-14/h5,8-9,14,16-17,23H,2-4,6-7,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: KDFFKBZMLAXQRL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(3-hydroxy-4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.853514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64483595
• LogD (pH = 7.4): 2.1837938
• Log P: 2.4362216
• 摩尔折射率: 97.1325 cm^3
• 极化性: 37.93747 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: 2.01
• LOG S: -3.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5