(3S,4R)-4-(3-fluorophenyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 730711
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(Cc2occc2)CC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H25FN2O3/c22-16-4-1-3-15(11-16)19-13-24(14-20(19)21(25)26)17-6-8-23(9-7-17)12-18-5-2-10-27-18/h1-5,10-11,17,19-20H,6-9,12-14H2,(H,25,26)/t19-,20+/m0/s1
• InChIKey: FLGHVIXZKVSIAE-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[1-(2-furylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.357615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.47988
• LogD (pH = 7.4): -0.3745374
• Log P: -0.32661644
• 摩尔折射率: 100.8526 cm^3
• 极化性: 38.821598 Å^3
• 极化表面积: 56.92 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: 2.8
• LOG S: -6.38
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5