(3S,4S)-1-[3-(morpholin-4-yl)benzoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 397605
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc(c1)N1CCOCC1)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)16-11-21(12-17(16)19(23)24)18(22)14-4-3-5-15(10-14)20-6-8-25-9-7-20/h3-5,10,13,16-17H,6-9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: PEXZGXRXOWNYBY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(morpholin-4-yl)benzoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[3-(morpholin-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[3-(4-morpholinyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1483674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6739526
• LogD (pH = 7.4): -1.026236
• Log P: 2.0417917
• 摩尔折射率: 95.681 cm^3
• 极化性: 36.175346 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.28
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4