5-(hydroxymethyl)-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 317716
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2oc(cc2)CO)C1)C(C)C)C1CCOCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)C1CCOCC1
• InChI: InChI=1S/C18H28N2O4/c1-12(2)15-9-20(13-5-7-23-8-6-13)10-16(15)19-18(22)17-4-3-14(11-21)24-17/h3-4,12-13,15-16,21H,5-11H2,1-2H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: CAPIDXKKJXMIKE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.474654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8825154
• LogD (pH = 7.4): -1.3826797
• Log P: 0.399404
• 摩尔折射率: 91.7446 cm^3
• 极化性: 35.380867 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.46
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5