(1S,6R)-9-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 817018
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C20H22N2O5/c1-11-15-6-5-14(26-2)8-17(15)27-20(25)16(11)9-19(24)22-12-3-4-13(22)10-21-18(23)7-12/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,21,23)/t12-,13+/m1/s1
• InChIKey: UGJYPYVACHQJOW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.824376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57090586
• LogD (pH = 7.4): 0.57090586
• Log P: 0.57090604
• 摩尔折射率: 96.9482 cm^3
• 极化性: 37.64103 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3