methyl (2S,4R)-4-(dimethylamino)-1-[(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 614534
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1c(cc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-12-6-7-14(13(2)8-12)10-19-11-15(18(3)4)9-16(19)17(20)21-5/h6-8,15-16H,9-11H2,1-5H3/t15-,16+/m1/s1
• InChIKey: DVSJTLDJEHAEFD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-(2,4-dimethylbenzyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3571474
• LogD (pH = 7.4): 1.3213217
• Log P: 2.7441654
• 摩尔折射率: 85.8678 cm^3
• 极化性: 33.52167 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.21
• LOG S: -3.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5