(1S,5R)-6-(cyclobutylmethyl)-3-(2-hydroxy-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 841927
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(c(OC)ccc3)O)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O4/c1-26-17-7-3-6-16(18(17)23)20(25)21-11-14-8-9-15(12-21)22(19(14)24)10-13-4-2-5-13/h3,6-7,13-15,23H,2,4-5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: MJKVGOYSSBIKRL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-hydroxy-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(2-hydroxy-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-hydroxy-3-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 8.714726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.442554
• LogD (pH = 7.4): 2.4224386
• Log P: 2.4428174
• 摩尔折射率: 97.4616 cm^3
• 极化性: 37.437473 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4