1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase编号: 629641
• 分子式: C15H28N2O4S
• 平均质量: 332.45882
• 单一同位素质量: 332.17697839
• SMILES: N1(C(=O)CCS(=O)(=O)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H28N2O4S/c1-22(20,21)8-5-15(19)17-10-13(14(11-17)12-18)9-16-6-3-2-4-7-16/h13-14,18H,2-12H2,1H3/t13-,14-/m1/s1
• InChIKey: MEUINGCXAOJTKI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: [(3R*,4R*)-1-[3-(methylsulfonyl)propanoyl]-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.28056
• LogD (pH = 7.4): -2.526881
• Log P: -1.888765
• 摩尔折射率: 86.8624 cm^3
• 极化性: 34.47763 Å^3
• 极化表面积: 77.92 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: -0.92
• LOG S: -2.15
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6