(3S,4S)-4-(pyridin-2-yl)-1-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 518503
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CC1CC(NC(C1)(C)C)(C)C)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H31N3O3/c1-20(2)10-14(11-21(3,4)23-20)9-18(25)24-12-15(16(13-24)19(26)27)17-7-5-6-8-22-17/h5-8,14-16,23H,9-13H2,1-4H3,(H,26,27)/t15-,16-/m1/s1
• InChIKey: CWKVCQQWDWXTMU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4828618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1343386
• LogD (pH = 7.4): -1.0954401
• Log P: -1.095995
• 摩尔折射率: 102.9417 cm^3
• 极化性: 40.68694 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.56
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4