1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 464515
• 分子式: C12H24N2OS
• 平均质量: 244.39676
• 单一同位素质量: 244.1609344
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C(=O)CSC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CSC
• InChI: InChI=1S/C12H24N2OS/c1-5-6-10-7-14(12(15)9-16-4)8-11(10)13(2)3/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1
• InChIKey: ZQNLNQXUMRFPNF-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3R*,4S*)-N,N-dimethyl-1-[(methylthio)acetyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8606851
• LogD (pH = 7.4): -0.29276794
• Log P: 1.3659457
• 摩尔折射率: 70.9436 cm^3
• 极化性: 27.900188 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5