N-[(3S,4R)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 752494
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: N1(C(=O)c2nc(CO)ccc2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cccc(n1)CO
• InChI: InChI=1S/C15H23N3O4S/c1-3-5-11-8-18(9-14(11)17-23(2,21)22)15(20)13-7-4-6-12(10-19)16-13/h4,6-7,11,14,17,19H,3,5,8-10H2,1-2H3/t11-,14-/m1/s1
• InChIKey: PJUJRAJPWPHHGA-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4129071
• LogD (pH = 7.4): -0.41318098
• Log P: -0.41289738
• 摩尔折射率: 85.8742 cm^3
• 极化性: 34.12042 Å^3
• 极化表面积: 99.6 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: 2
• Log P: -1.14
• LOG S: -2.03
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5