(1S,6R)-9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 665630
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)oc2c(c1C)ccc(c2)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C18H20N2O3/c1-10-3-6-14-11(2)17(23-15(14)7-10)18(22)20-12-4-5-13(20)9-19-16(21)8-12/h3,6-7,12-13H,4-5,8-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: YLTRLXSEVGBDJI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.043568
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8627417
• LogD (pH = 7.4): 1.8627416
• Log P: 1.8627417
• 摩尔折射率: 86.1461 cm^3
• 极化性: 33.71502 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.87
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1