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

• ChemBase编号: 568197
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: N1(C(=O)c2ncc(cc2)Cl)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)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-10-3-6-16(24-10)13-8-21(9-15(13)20-11(2)22)17(23)14-5-4-12(18)7-19-14/h3-7,13,15H,8-9H2,1-2H3,(H,20,22)/t13-,15-/m1/s1
• InChIKey: SFEWCLRFQOSACT-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9916324
• LogD (pH = 7.4): 0.9916326
• Log P: 0.99163264
• 摩尔折射率: 89.0111 cm^3
• 极化性: 33.992294 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: 1.27
• LOG S: -2.82
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3