(1S,5R)-1,3,3-trimethyl-N-(4-oxo-4H-chromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 782612
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)Nc2cc3c(=O)ccoc3cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H24N2O3/c1-19(2)9-14-10-20(3,11-19)12-22(14)18(24)21-13-4-5-17-15(8-13)16(23)6-7-25-17/h4-8,14H,9-12H2,1-3H3,(H,21,24)/t14-,20-/m1/s1
• InChIKey: SVHJEMSHSCTFJN-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-(4-oxo-4H-chromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-(4-oxochromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-(4-oxo-4H-chromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.552727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2322063
• LogD (pH = 7.4): 3.232206
• Log P: 3.2322063
• 摩尔折射率: 97.1962 cm^3
• 极化性: 36.742886 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.54
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1