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

• ChemBase编号: 358111
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1c(ncs1)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O3S/c1-11-4-5-16(24-11)14-8-21(9-15(14)20-13(3)22)18(23)7-6-17-12(2)19-10-25-17/h4-5,10,14-15H,6-9H2,1-3H3,(H,20,22)/t14-,15-/m1/s1
• InChIKey: NOSFOCIZSFNDLG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5664131
• LogD (pH = 7.4): 0.5667423
• Log P: 0.56674653
• 摩尔折射率: 95.1256 cm^3
• 极化性: 36.411522 Å^3
• 极化表面积: 75.44 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: 1.34
• LOG S: -2.98
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5