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

• ChemBase编号: 722995
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C19H24N2O4/c22-18(21-11-16(13-1-2-13)17(12-21)19(23)24)14-3-5-15(6-4-14)20-7-9-25-10-8-20/h3-6,13,16-17H,1-2,7-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: LOMRZUAXCBDJAR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1191897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1824994
• LogD (pH = 7.4): -1.5087924
• Log P: 1.5780658
• 摩尔折射率: 93.8788 cm^3
• 极化性: 35.45649 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: 0.34
• LOG S: -3.31
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4