N-[(3S,4R)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 774809
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C16H22N4O2S/c1-10-4-5-15(22-10)13-7-20(8-14(13)18-11(2)21)6-12-9-23-16(17-3)19-12/h4-5,9,13-14H,6-8H2,1-3H3,(H,17,19)(H,18,21)/t13-,14-/m1/s1
• InChIKey: GGKUHQZZTUOQJW-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.992791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7321007
• LogD (pH = 7.4): 0.6195753
• Log P: 0.7601072
• 摩尔折射率: 90.7594 cm^3
• 极化性: 34.235954 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.18
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5