(3R,4S)-4-(5-methylfuran-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 783089
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C16H21N3O2S/c1-3-4-15-18-13(9-22-15)16(20)19-7-11(12(17)8-19)14-6-5-10(2)21-14/h5-6,9,11-12H,3-4,7-8,17H2,1-2H3/t11-,12-/m0/s1
• InChIKey: HQZSOIMXSXDBRI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.112028
• LogD (pH = 7.4): 0.35819155
• Log P: 1.7133758
• 摩尔折射率: 85.7964 cm^3
• 极化性: 32.815357 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.4
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4