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

• ChemBase编号: 375114
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: [C@H]1(C(=O)NCC2Oc3c(cc(c4cncnc4)cc3)C2)[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)ccc(c2)c1cncnc1
• InChI: InChI=1S/C21H21N3O2/c25-21(19-6-13-1-2-15(19)5-13)24-11-18-8-16-7-14(3-4-20(16)26-18)17-9-22-12-23-10-17/h1-4,7,9-10,12-13,15,18-19H,5-6,8,11H2,(H,24,25)/t13-,15+,18?,19-/m1/s1
• InChIKey: MSUKJDWEDCNKOL-JNDIAZPGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4R)-N-{[5-(pyrimidin-5-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-(pyrimidin-5-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-(5-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: 15.180497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0781066
• LogD (pH = 7.4): 2.0781317
• Log P: 2.0781322
• 摩尔折射率: 99.7079 cm^3
• 极化性: 39.205284 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: 2.04
• LOG S: -4.66
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4