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

• ChemBase编号: 402578
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C22H29N3O3/c1-22(2)15-8-7-14(17(22)10-15)12-25-13-16(11-19(25)21(27)28-3)24-20(26)18-6-4-5-9-23-18/h4-7,9,15-17,19H,8,10-13H2,1-3H3,(H,24,26)/t15-,16-,17-,19-/m0/s1
• InChIKey: NDPYIXFUFWXBEG-DWRORGKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.667265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2250322
• LogD (pH = 7.4): 2.0272
• Log P: 2.0578876
• 摩尔折射率: 106.9246 cm^3
• 极化性: 41.602303 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5