5-(2-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 328862
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(oc(C(=O)N[C@H]2CN(C[C@@H]2O)C(C)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C18H21ClN2O3/c1-11(2)21-9-14(15(22)10-21)20-18(23)17-8-7-16(24-17)12-5-3-4-6-13(12)19/h3-8,11,14-15,22H,9-10H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: UVSPYDMBIGBZOZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.015849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16319567
• LogD (pH = 7.4): 1.8638437
• Log P: 2.3290148
• 摩尔折射率: 93.0927 cm^3
• 极化性: 37.17327 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.78
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4