N-[(3S,4R)-4-propyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 822855
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)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)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C18H28N2O3S/c1-6-7-15-10-20(11-17(15)19-24(5,22)23)18(21)16-9-13(3)12(2)8-14(16)4/h8-9,15,17,19H,6-7,10-11H2,1-5H3/t15-,17-/m1/s1
• InChIKey: ITKNHGQIIRXWRU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-propyl-1-(2,4,5-trimethylbenzoyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.533001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.645063
• LogD (pH = 7.4): 2.6447835
• Log P: 2.6450667
• 摩尔折射率: 97.233 cm^3
• 极化性: 37.778606 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.73
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4