methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate

• ChemBase编号: 355132
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H26N4O4/c1-13-6-20(27(2)26-13)22(29)25-18-9-15(8-17(11-18)23(30)31-3)12-24-21(28)19-10-14-4-5-16(19)7-14/h4-6,8-9,11,14,16,19H,7,10,12H2,1-3H3,(H,24,28)(H,25,29)/t14-,16+,19-/m1/s1
• InChIKey: FAGBKIAMOFQERX-SIXWZSSISA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(1,3-dimethyl-1H-pyrazole-5-amido)benzoate
• IUPAC传统名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-(2,5-dimethylpyrazole-3-amido)benzoate
• 别名: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.608574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9097036
• LogD (pH = 7.4): 1.9097747
• Log P: 1.9097781
• 摩尔折射率: 129.9192 cm^3
• 极化性: 43.80767 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -6.1
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6