5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 381672
• 分子式: C15H15ClN2O3
• 平均质量: 306.7442
• 单一同位素质量: 306.07712003
• SMILES: c1(oc(C(=O)N[C@H]2[C@@H](CNC2)O)cc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C15H15ClN2O3/c16-10-4-2-1-3-9(10)13-5-6-14(21-13)15(20)18-11-7-17-8-12(11)19/h1-6,11-12,17,19H,7-8H2,(H,18,20)/t11-,12-/m1/s1
• InChIKey: RUDZOCUMHNSAQO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.023051
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0225146
• LogD (pH = 7.4): -1.0687085
• Log P: 1.1725837
• 摩尔折射率: 78.6306 cm^3
• 极化性: 31.65871 Å^3
• 极化表面积: 74.5 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: 3
• Log P: 1.22
• LOG S: -2.48
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3