N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 497325
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)N1CCOCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N3O4S/c1-13-3-5-15(6-4-13)16-11-20(12-17(16)18-14(2)21)25(22,23)19-7-9-24-10-8-19/h3-6,16-17H,7-12H2,1-2H3,(H,18,21)/t16-,17+/m0/s1
• InChIKey: VULXMPUAWIUSDZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(4-morpholinylsulfonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3684025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21848658
• LogD (pH = 7.4): -0.21848653
• Log P: -0.21848652
• 摩尔折射率: 95.0157 cm^3
• 极化性: 37.830257 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.62
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2