methyl (2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(phenylcarbamoyl)amino]pyrrolidine-2-carboxylate

• ChemBase编号: 643813
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Nc1ccccc1)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)Nc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-23(2)16-10-9-15(19(23)11-16)13-26-14-18(12-20(26)21(27)29-3)25-22(28)24-17-7-5-4-6-8-17/h4-9,16,18-20H,10-14H2,1-3H3,(H2,24,25,28)/t16-,18+,19-,20-/m0/s1
• InChIKey: NLTDGLAPTNUNDG-RNQOJCNYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(phenylcarbamoyl)amino]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-[(phenylcarbamoyl)amino]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(anilinocarbonyl)amino]-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.556173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9190739
• LogD (pH = 7.4): 2.8936803
• Log P: 2.9432342
• 摩尔折射率: 113.9148 cm^3
• 极化性: 43.83136 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.05
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5