(1R,2S,4R)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 652610
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C19H19NO3/c1-10-6-18(21)23-17-5-11(2)16(9-14(10)17)20-19(22)15-8-12-3-4-13(15)7-12/h3-6,9,12-13,15H,7-8H2,1-2H3,(H,20,22)/t12-,13+,15+/m1/s1
• InChIKey: OSMGRRLYUUEITD-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-(4,7-dimethyl-2-oxochromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.309393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2512102
• LogD (pH = 7.4): 3.2512102
• Log P: 3.2512102
• 摩尔折射率: 90.7476 cm^3
• 极化性: 33.531948 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.88
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 2