methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 627380
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1(nccc1)CC(=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)Cn1cccn1
• InChI: InChI=1S/C22H24N4O4/c1-30-22(29)17-8-15(12-23-21(28)19-10-14-3-4-16(19)7-14)9-18(11-17)25-20(27)13-26-6-2-5-24-26/h2-6,8-9,11,14,16,19H,7,10,12-13H2,1H3,(H,23,28)(H,25,27)/t14-,16+,19-/m1/s1
• InChIKey: FRWSRHITLIWJAI-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-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.839866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6786947
• LogD (pH = 7.4): 1.6788044
• Log P: 1.6788073
• 摩尔折射率: 124.2786 cm^3
• 极化性: 42.142643 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -5.49
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7