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

• ChemBase编号: 534727
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H28N2O3/c1-2-4-14-11-20(13-17(14)18(21)22)15-6-8-19(9-7-15)12-16-5-3-10-23-16/h3,5,10,14-15,17H,2,4,6-9,11-13H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: QRSCHNAJDXPELQ-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.62245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.838333
• LogD (pH = 7.4): -0.7563051
• Log P: -0.69631857
• 摩尔折射率: 89.7432 cm^3
• 极化性: 35.081463 Å^3
• 极化表面积: 56.92 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: 2.66
• LOG S: -5.88
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6