ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate

• ChemBase编号: 5280
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: C(N)(N)c1cc2cc(ccc2cc1)C[C@H](C(=O)OCC)c1ccc(cc1)O[C@@H]1CNCC1
• Canonical SMILES: CCOC(=O)[C@H](c1ccc(cc1)O[C@@H]1CNCC1)Cc1ccc2c(c1)cc(cc2)C(N)N
• InChI: InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
• InChIKey: LOYXUXZQQVEADT-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate
• IUPAC传统名: ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate
• 别名: 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER

登记号

• PubChem SID: 99444110; 160968709
• PubChem CID: 46937085

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5928252
• LogD (pH = 7.4): -0.09926764
• Log P: 3.3053217
• 摩尔折射率: 125.519 cm^3
• 极化性: 51.169662 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.87
• LOG S: -5.75
• 溶解度: 7.64e-04 g/l

详细说明

DrugBank - DB07639

Drug information: experimental