methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 751426
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(Cn3nc(cc3C)C)ccc2)C1)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H]2C[C@@H]1C2(C)C)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C29H38N4O3/c1-18-11-19(2)33(31-18)15-20-7-6-8-21(12-20)27(34)30-24-14-26(28(35)36-5)32(17-24)16-22-9-10-23-13-25(22)29(23,3)4/h6-9,11-12,23-26H,10,13-17H2,1-5H3,(H,30,34)/t23-,24+,25-,26-/m0/s1
• InChIKey: MIVHGSQMKXAZRX-QYOOZWMWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.997343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4182117
• LogD (pH = 7.4): 3.3313937
• Log P: 3.3729742
• 摩尔折射率: 152.7107 cm^3
• 极化性: 54.174393 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 4.56
• LOG S: -6.94
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7