methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 670379
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCCC2)[C@@H]1c1ccc(cc1)OC)(C(=O)OC)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N1CCCCC1)C(=O)OC
• InChI: InChI=1S/C22H32N2O4/c1-5-22(21(26)28-4)15-18(20(25)24-13-7-6-8-14-24)19(23(22)2)16-9-11-17(27-3)12-10-16/h9-12,18-19H,5-8,13-15H2,1-4H3/t18-,19-,22-/m0/s1
• InChIKey: WCLDXUZCQYZIMR-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1-piperidinylcarbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0586025
• LogD (pH = 7.4): 2.6170642
• Log P: 2.8830855
• 摩尔折射率: 107.9549 cm^3
• 极化性: 42.51167 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.46
• LOG S: -3.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3