(2S,4R)-4-(dimethylamino)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 457776
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C19H30N2O3/c1-12(2)16-8-14(13(3)7-18(16)24-6)10-21-11-15(20(4)5)9-17(21)19(22)23/h7-8,12,15,17H,9-11H2,1-6H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: IUWSNMVVKLVQFY-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-(5-isopropyl-4-methoxy-2-methylbenzyl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.6685293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.053376142
• LogD (pH = 7.4): 0.43296522
• Log P: 0.4355754
• 摩尔折射率: 96.7115 cm^3
• 极化性: 37.619537 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6