(1S,6R)-9-[2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 579022
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(=O)oc2c(c1)ccc(c2)OC(C)C
• Canonical SMILES: CC(Oc1ccc2c(c1)oc(=O)c(c2)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)C
• InChI: InChI=1S/C20H22N2O5/c1-11(2)26-15-6-3-12-7-16(20(25)27-17(12)9-15)19(24)22-13-4-5-14(22)10-21-18(23)8-13/h3,6-7,9,11,13-14H,4-5,8,10H2,1-2H3,(H,21,23)/t13-,14+/m1/s1
• InChIKey: VHCYXNMOMMFWFE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-oxo-7-(propan-2-yloxy)-2H-chromene-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(7-isopropoxy-2-oxochromene-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(7-isopropoxy-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: 13.769581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1122599
• LogD (pH = 7.4): 1.11226
• Log P: 1.1122601
• 摩尔折射率: 97.2844 cm^3
• 极化性: 37.640347 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: 1.01
• LOG S: -2.77
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3