N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 360657
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H24N2O3S/c1-14(24)22-20-13-23(21(25)16-6-10-18(27-3)11-7-16)12-19(20)15-4-8-17(26-2)9-5-15/h4-11,19-20H,12-13H2,1-3H3,(H,22,24)/t19-,20+/m0/s1
• InChIKey: XMYVZFQUVGAWRT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[4-(methylthio)benzoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.154929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3249762
• LogD (pH = 7.4): 2.3249762
• Log P: 2.3249762
• 摩尔折射率: 108.6235 cm^3
• 极化性: 41.683693 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5