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

• ChemBase编号: 486563
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCN(CC1)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H26FN3O3/c1-21-7-9-22(10-8-21)6-5-18(24)23-12-16(17(13-23)19(25)26)14-3-2-4-15(20)11-14/h2-4,11,16-17H,5-10,12-13H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: XIWXJAALSMTYBY-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9077399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9176792
• LogD (pH = 7.4): -1.9312027
• Log P: -1.9119352
• 摩尔折射率: 96.8477 cm^3
• 极化性: 37.28125 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.49
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5