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

• ChemBase编号: 482257
• 分子式: C18H27F2N3O2
• 平均质量: 355.4226864
• 单一同位素质量: 355.20713356
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(c(cc1)F)F)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H27F2N3O2/c1-12(2)23-11-14(9-17(23)18(24)21-6-7-25-3)22-10-13-4-5-15(19)16(20)8-13/h4-5,8,12,14,17,22H,6-7,9-11H2,1-3H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: GSYPAYJHUFYQPV-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4218855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5352609
• LogD (pH = 7.4): 0.15708569
• Log P: 1.6169255
• 摩尔折射率: 93.0842 cm^3
• 极化性: 36.014194 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: 2.34
• LOG S: -1.97
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6