1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 785946
• 分子式: C17H25NO3S
• 平均质量: 323.4503
• 单一同位素质量: 323.15551467
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H25NO3S/c1-12(2)17(20)11-18(9-13(17)3)16(19)10-22-15-7-5-6-14(8-15)21-4/h5-8,12-13,20H,9-11H2,1-4H3/t13-,17-/m1/s1
• InChIKey: OCZZGXVWSUZHKU-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: (3R*,4R*)-3-isopropyl-1-{[(3-methoxyphenyl)thio]acetyl}-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.95188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1563458
• LogD (pH = 7.4): 2.1563458
• Log P: 2.1563458
• 摩尔折射率: 90.037 cm^3
• 极化性: 35.406857 Å^3
• 极化表面积: 49.77 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: 2.69
• LOG S: -3.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5