(2S,4R)-4-amino-N-ethyl-1-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 551110
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2c(c(cc(c2)C(C)C)C(C)C)O)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(cc(c1O)C(C)C)C(C)C)N
• InChI: InChI=1S/C20H31N3O3/c1-6-22-19(25)17-9-14(21)10-23(17)20(26)16-8-13(11(2)3)7-15(12(4)5)18(16)24/h7-8,11-12,14,17,24H,6,9-10,21H2,1-5H3,(H,22,25)/t14-,17+/m1/s1
• InChIKey: JUKPYJKZAASFNX-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(2-hydroxy-3,5-diisopropylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-(2-hydroxy-3,5-diisopropylbenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.7388
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20137508
• LogD (pH = 7.4): 1.0462956
• Log P: 2.0924363
• 摩尔折射率: 103.1061 cm^3
• 极化性: 39.559795 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.51
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5