(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyrrolidine-1-sulfonyl)piperidin-4-ol

• ChemBase编号: 610832
• 分子式: C15H28N2O4S
• 平均质量: 332.45882
• 单一同位素质量: 332.17697839
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)N1CCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H28N2O4S/c1-13-12-17(22(19,20)16-7-2-3-8-16)9-6-15(13,18)14-4-10-21-11-5-14/h13-14,18H,2-12H2,1H3/t13-,15+/m1/s1
• InChIKey: SBVFFCAUMXIAIA-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyrrolidine-1-sulfonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyrrolidine-1-sulfonyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(1-pyrrolidinylsulfonyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.268021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5478643
• LogD (pH = 7.4): -0.54786354
• Log P: -0.5478635
• 摩尔折射率: 85.2932 cm^3
• 极化性: 34.372673 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1