1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase编号: 705346
• 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](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H28N2O4S/c1-22(20,21)7-4-15(19)17-10-13(8-14(11-17)12-18)9-16-5-2-3-6-16/h13-14,18H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: URVJKAHQPJZLSH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: [(3S*,5R*)-1-[3-(methylsulfonyl)propanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.495207
• LogD (pH = 7.4): -2.7214205
• 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: -1.09
• LOG S: -2.0
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6