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

• ChemBase编号: 479971
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(OCCO)cccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: OCCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H30N2O3/c24-10-11-26-20-7-2-1-6-17(20)13-22-14-18-8-9-19(15-22)23(21(18)25)12-16-4-3-5-16/h1-2,6-7,16,18-19,24H,3-5,8-15H2/t18-,19+/m0/s1
• InChIKey: ANYUIXQINLPQFC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08746509
• LogD (pH = 7.4): 1.6041273
• Log P: 2.049685
• 摩尔折射率: 101.4439 cm^3
• 极化性: 39.792244 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: 1.98
• LOG S: -3.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7