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

• ChemBase编号: 464838
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1ccc(cc1)C(C)C)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H35N3O/c1-14(2)18-9-7-17(8-10-18)12-22-19-11-20(21(25)23-15(3)4)24(13-19)16(5)6/h7-10,14-16,19-20,22H,11-13H2,1-6H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: CNXIFNYNFOUUDT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,1-bis(propan-2-yl)-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-diisopropyl-4-{[(4-isopropylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-diisopropyl-4-[(4-isopropylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.802762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.026113762
• LogD (pH = 7.4): 1.5005596
• Log P: 3.3968892
• 摩尔折射率: 104.9661 cm^3
• 极化性: 41.43094 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -3.08
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4