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

• ChemBase编号: 692581
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)OC)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)c1ccc(cc1)OC
• InChI: InChI=1S/C24H32N2O4/c1-24(2)17-8-5-16(20(24)11-17)13-26-14-18(12-21(26)23(28)30-4)25-22(27)15-6-9-19(29-3)10-7-15/h5-7,9-10,17-18,20-21H,8,11-14H2,1-4H3,(H,25,27)/t17-,18+,20-,21-/m0/s1
• InChIKey: BJVWRKIFODJBTJ-YHELAOLJSA-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-(4-methoxybenzamido)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-(4-methoxybenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4-methoxybenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.15182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7818558
• LogD (pH = 7.4): 2.6906826
• Log P: 2.7320383
• 摩尔折射率: 115.9167 cm^3
• 极化性: 45.009464 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -4.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5