N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 858535
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H19N3O3S/c1-11-3-6-17(25-11)14-8-22(9-16(14)21-12(2)23)19(24)13-4-5-15-18(7-13)26-10-20-15/h3-7,10,14,16H,8-9H2,1-2H3,(H,21,23)/t14-,16-/m1/s1
• InChIKey: MSBGYLNEGBTLQU-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1,3-benzothiazole-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.821328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3595626
• LogD (pH = 7.4): 1.3596351
• Log P: 1.3596361
• 摩尔折射率: 97.8059 cm^3
• 极化性: 38.230415 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3