(3R,4S)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-propylpyrrolidin-3-amine

• ChemBase编号: 737137
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C14H22N2O2S/c1-3-4-10-7-16(8-12(10)15)14(17)13-6-5-11(18-13)9-19-2/h5-6,10,12H,3-4,7-9,15H2,1-2H3/t10-,12-/m0/s1
• InChIKey: NAXQMENUOSJQBF-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{5-[(methylthio)methyl]-2-furoyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4936408
• LogD (pH = 7.4): -0.49559465
• Log P: 1.4862863
• 摩尔折射率: 78.9825 cm^3
• 极化性: 30.468182 Å^3
• 极化表面积: 59.47 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: 1.52
• LOG S: -2.56
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 5