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

• ChemBase编号: 546009
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)N1CCCCCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-15-7-9-17(10-8-15)18-13-22(14-19(18)20-16(2)23)26(24,25)21-11-5-3-4-6-12-21/h7-10,18-19H,3-6,11-14H2,1-2H3,(H,20,23)/t18-,19+/m0/s1
• InChIKey: RVKOVCFUOIJWPC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.550912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2949479
• LogD (pH = 7.4): 1.2949487
• Log P: 1.2949487
• 摩尔折射率: 102.6842 cm^3
• 极化性: 40.786816 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2