2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide

• ChemBase编号: 677065
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(CC(=O)N(c2ccccc2)C)C1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)CC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S/c1-4-8-14-11-20(12-16(14)18-24(3,22)23)13-17(21)19(2)15-9-6-5-7-10-15/h5-7,9-10,14,16,18H,4,8,11-13H2,1-3H3/t14-,16-/m1/s1
• InChIKey: IIVKDTWRMGNTJY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
• IUPAC传统名: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
• 别名: N-methyl-2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propylpyrrolidin-1-yl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 10.58289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41919953
• LogD (pH = 7.4): 0.7214169
• Log P: 0.8000851
• 摩尔折射率: 94.6455 cm^3
• 极化性: 37.89931 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6