1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 345466
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H]([C@H](C1)c1ccc(o1)C)N
• InChI: InChI=1S/C12H18N2O2S/c1-8-3-4-11(16-8)9-5-14(6-10(9)13)12(15)7-17-2/h3-4,9-10H,5-7,13H2,1-2H3/t9-,10-/m0/s1
• InChIKey: SSSGECATILRFFE-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(methylthio)acetyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6655831
• LogD (pH = 7.4): -1.1955786
• Log P: 0.15996368
• 摩尔折射率: 69.1011 cm^3
• 极化性: 26.92683 Å^3
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.92
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 3