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

• ChemBase编号: 494665
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)F)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)F
• InChI: InChI=1S/C23H29FN2O3/c1-23(2)16-7-4-15(19(23)10-16)12-26-13-18(11-20(26)22(28)29-3)25-21(27)14-5-8-17(24)9-6-14/h4-6,8-9,16,18-20H,7,10-13H2,1-3H3,(H,25,27)/t16-,18+,19-,20-/m0/s1
• InChIKey: SVKGEEPFERDNSW-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-(4-fluorobenzamido)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-fluorobenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4-fluorobenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.844521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1027446
• LogD (pH = 7.4): 2.9931157
• Log P: 3.0324116
• 摩尔折射率: 109.6699 cm^3
• 极化性: 42.16169 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.73
• LOG S: -5.07
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5