methyl (2S,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase编号: 598372
• 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)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-18(2)15-12-16(17(20)21-3)19(13-15)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HKSOHSHWZHPRIV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6641046
• LogD (pH = 7.4): 1.0148573
• Log P: 2.4505525
• 摩尔折射率: 85.1414 cm^3
• 极化性: 33.6038 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7