(2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 558552
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(ccc(c1)C)C)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C20H33N3O2/c1-14(2)23-13-18(11-19(23)20(24)21-8-9-25-5)22-12-17-10-15(3)6-7-16(17)4/h6-7,10,14,18-19,22H,8-9,11-13H2,1-5H3,(H,21,24)/t18-,19+/m1/s1
• InChIKey: PEZLVLKIJJMRPT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(2,5-dimethylphenyl)methyl]amino}-1-isopropyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,5-dimethylbenzyl)amino]-1-isopropyl-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.631847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9860753
• LogD (pH = 7.4): 0.41388732
• Log P: 2.3583643
• 摩尔折射率: 102.7338 cm^3
• 极化性: 40.182137 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: 3.07
• LOG S: -2.11
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6