(1S,6R)-9-[2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 769525
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(=O)oc2c(c1)cccc2CC=C
• Canonical SMILES: C=CCc1cccc2c1oc(=O)c(c2)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C20H20N2O4/c1-2-4-12-5-3-6-13-9-16(20(25)26-18(12)13)19(24)22-14-7-8-15(22)11-21-17(23)10-14/h2-3,5-6,9,14-15H,1,4,7-8,10-11H2,(H,21,23)/t14-,15+/m1/s1
• InChIKey: DMJWHYSKQJCZSA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-oxo-8-(prop-2-en-1-yl)chromene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(8-allyl-2-oxo-2H-chromen-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.808259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5951189
• LogD (pH = 7.4): 1.595119
• Log P: 1.5951191
• 摩尔折射率: 95.9411 cm^3
• 极化性: 36.68865 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.76
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3