(3S,4R)-4-(3-fluorophenyl)-1-[4-(morpholin-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 671936
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCN1CCOCC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C19H25FN2O4/c20-15-4-1-3-14(11-15)16-12-22(13-17(16)19(24)25)18(23)5-2-6-21-7-9-26-10-8-21/h1,3-4,11,16-17H,2,5-10,12-13H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: SVBDVCGTOFDFBJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[4-(morpholin-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[4-(morpholin-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(4-morpholin-4-ylbutanoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8636632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6083077
• LogD (pH = 7.4): -1.9266415
• Log P: -1.6182243
• 摩尔折射率: 94.6271 cm^3
• 极化性: 36.48074 Å^3
• 极化表面积: 70.08 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: 1.25
• LOG S: -2.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6