N-[(3R,4S)-1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 603364
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(C(=O)N2C[C@H](NS(=O)(=O)C)[C@H](C2)CCC)cn(c(=O)cc1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-5-11-9-18(10-13(11)16-23(3,21)22)15(20)12-6-7-14(19)17(2)8-12/h6-8,11,13,16H,4-5,9-10H2,1-3H3/t11-,13-/m0/s1
• InChIKey: KXSPUAWAVSLDLM-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(1-methyl-6-oxopyridine-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85043925
• LogD (pH = 7.4): -0.8507175
• Log P: -0.8504343
• 摩尔折射率: 87.7364 cm^3
• 极化性: 34.221794 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.45
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4