(1R,2R,4R)-N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 314973
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)c1ncccn1
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1
• InChI: InChI=1S/C21H20ClN3O2/c22-15-8-14-9-16(11-25-21(26)17-7-12-2-3-13(17)6-12)27-19(14)18(10-15)20-23-4-1-5-24-20/h1-5,8,10,12-13,16-17H,6-7,9,11H2,(H,25,26)/t12-,13+,16?,17-/m1/s1
• InChIKey: WNPHDOAAJRHCJQ-UKGMILFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,4R)-N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,4R*)-N-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.598156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3397737
• LogD (pH = 7.4): 3.3397858
• Log P: 3.339786
• 摩尔折射率: 114.7876 cm^3
• 极化性: 40.394047 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.42
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4