[(2S)-1-[3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 834497
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@H](CO)CCC2)cc(c2sc(cc2)C)c1)N1CCOCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc(s1)C
• InChI: InChI=1S/C21H26N2O5S2/c1-15-4-5-20(29-15)16-11-17(21(25)23-6-2-3-18(23)14-24)13-19(12-16)30(26,27)22-7-9-28-10-8-22/h4-5,11-13,18,24H,2-3,6-10,14H2,1H3/t18-/m0/s1
• InChIKey: SYQWESGWOQTZGS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-[3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-[3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)benzoyl]pyrrolidin-2-yl]methanol
• 别名: {(2S)-1-[3-(5-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)benzoyl]-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.093878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9518174
• LogD (pH = 7.4): 1.9518174
• Log P: 1.9518174
• 摩尔折射率: 116.5415 cm^3
• 极化性: 46.264954 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.53
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4