5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 784975
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C16H22N4O2S/c1-4-18-16-19-10(3)14(23-16)15(21)20-7-11(12(17)8-20)13-6-5-9(2)22-13/h5-6,11-12H,4,7-8,17H2,1-3H3,(H,18,19)/t11-,12-/m0/s1
• InChIKey: LGBDXWPBWYXPGS-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• 别名: 5-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-N-ethyl-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.34093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9885867
• LogD (pH = 7.4): -0.5181975
• Log P: 0.8370019
• 摩尔折射率: 91.2911 cm^3
• 极化性: 33.966267 Å^3
• 极化表面积: 84.39 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: 2
• Log P: 0.42
• LOG S: -2.0
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4