(3R,4S)-1-{[5-(dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl}-4-propylpyrrolidin-3-amine

• ChemBase编号: 407292
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1sc(c2c(onc2C)C)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(s1)c1c(C)noc1C
• InChI: InChI=1S/C16H23N3O3S2/c1-4-5-12-8-19(9-13(12)17)24(20,21)15-7-6-14(23-15)16-10(2)18-22-11(16)3/h6-7,12-13H,4-5,8-9,17H2,1-3H3/t12-,13-/m0/s1
• InChIKey: IVTALTIUGLMJIS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[5-(dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]sulfonyl}-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[5-(dimethyl-1,2-oxazol-4-yl)thiophen-2-ylsulfonyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[5-(3,5-dimethylisoxazol-4-yl)-2-thienyl]sulfonyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1444237
• LogD (pH = 7.4): -0.1239937
• Log P: 1.8321539
• 摩尔折射率: 94.5133 cm^3
• 极化性: 38.47292 Å^3
• 极化表面积: 89.43 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.12
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4