(2S,4S)-4-{[(3-fluorophenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 578911
• 分子式: C18H28FN3O2
• 平均质量: 337.4322232
• 单一同位素质量: 337.21655537
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(F)ccc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1cccc(c1)F
• InChI: InChI=1S/C18H28FN3O2/c1-13(2)22-12-16(10-17(22)18(23)20-7-8-24-3)21-11-14-5-4-6-15(19)9-14/h4-6,9,13,16-17,21H,7-8,10-12H2,1-3H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: JSNWUTKYTUFBPF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(3-fluorophenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(3-fluorophenyl)methyl]amino}-1-isopropyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-fluorobenzyl)amino]-1-isopropyl-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.87684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7469809
• LogD (pH = 7.4): -0.14073195
• Log P: 1.4742235
• 摩尔折射率: 92.8678 cm^3
• 极化性: 36.308907 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -1.5
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6