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

• ChemBase编号: 387028
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(ncc(s1)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1)N1CCCC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-13-5-6-18(25-13)16-11-22(12-17(16)21-14(2)24)10-15-9-20-19(26-15)23-7-3-4-8-23/h5-6,9,16-17H,3-4,7-8,10-12H2,1-2H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: YRIOFBDZRABRLI-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49362794
• LogD (pH = 7.4): 1.2518622
• Log P: 1.8521379
• 摩尔折射率: 102.8415 cm^3
• 极化性: 39.021824 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 0.8
• LOG S: -2.61
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5