N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenoxymethyl)furan-3-carboxamide

• ChemBase编号: 352778
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: c1(C(=O)NC[C@H]2NC[C@H](C2)F)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C18H21FN2O3/c1-12-2-4-15(5-3-12)24-11-17-16(6-7-23-17)18(22)21-10-14-8-13(19)9-20-14/h2-7,13-14,20H,8-11H2,1H3,(H,21,22)/t13-,14-/m0/s1
• InChIKey: XHRIAFCPLWXLMV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenoxymethyl)furan-3-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenoxymethyl)furan-3-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(4-methylphenoxy)methyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.845168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9707213
• LogD (pH = 7.4): 0.54903567
• Log P: 2.0325873
• 摩尔折射率: 88.1024 cm^3
• 极化性: 33.636517 Å^3
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 6