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

• ChemBase编号: 622746
• 分子式: C12H23NO2S
• 平均质量: 245.38152
• 单一同位素质量: 245.14494998
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C12H23NO2S/c1-9(2)12(15)8-13(7-10(12)3)11(14)5-6-16-4/h9-10,15H,5-8H2,1-4H3/t10-,12-/m1/s1
• InChIKey: PJHWYUPEDNCEGJ-ZYHUDNBSSA-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]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[3-(methylthio)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3807021
• LogD (pH = 7.4): 1.3807023
• Log P: 1.3807024
• 摩尔折射率: 68.2496 cm^3
• 极化性: 26.994057 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.16
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4