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

• ChemBase编号: 449528
• 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)c(=O)cc([nH]c1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-5-11-8-18(9-13(11)17-23(3,21)22)15(20)12-7-16-10(2)6-14(12)19/h6-7,11,13,17H,4-5,8-9H2,1-3H3,(H,16,19)/t11-,13-/m0/s1
• InChIKey: KKXRZITZVYWBHC-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.521967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4629627
• LogD (pH = 7.4): -0.46324965
• Log P: -0.46295866
• 摩尔折射率: 88.305 cm^3
• 极化性: 34.221794 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.81
• LOG S: -2.31
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4