N-[(3R,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 423702
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: c1(C(=O)N2C[C@H](NS(=O)(=O)C)[C@H](C2)CCC)c(nc(o1)C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C14H23N3O4S/c1-5-6-11-7-17(8-12(11)16-22(4,19)20)14(18)13-9(2)15-10(3)21-13/h11-12,16H,5-8H2,1-4H3/t11-,12-/m0/s1
• InChIKey: FNQYIEZIPGQUOO-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.53241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77887446
• LogD (pH = 7.4): -0.7791535
• Log P: -0.77887
• 摩尔折射率: 81.7285 cm^3
• 极化性: 32.121166 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.03
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4