5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

• ChemBase编号: 224464
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)ccc1OC
• InChI: InChI=1S/C20H29N3O4S/c1-26-15-8-7-13(11-16(15)27-2)9-10-21-18(24)6-4-3-5-17-19-14(12-28-17)22-20(25)23-19/h7-8,11,14,17,19H,3-6,9-10,12H2,1-2H3,(H,21,24)(H2,22,23,25)/t14-,17-,19-/m0/s1
• InChIKey: GTNYVIGXAXIFDC-FNHZYXHNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

登记号

• PubChem SID: 164280374
• PubChem CID: 34368371

理论计算性质

• Acid pKa: 13.490857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.433948
• LogD (pH = 7.4): 1.4339485
• Log P: 1.4339489
• 摩尔折射率: 109.0638 cm^3
• 极化性: 42.65306 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds