(5S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]imidazolidine-2,4-dione

• ChemBase编号: 227492
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)N1Cc2c(CC1)cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)N[C@H](C2=O)CCC(=O)N2CCc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C25H29N3O5/c1-32-21-9-7-17(15-22(21)33-2)11-14-28-24(30)20(26-25(28)31)8-10-23(29)27-13-12-18-5-3-4-6-19(18)16-27/h3-7,9,15,20H,8,10-14,16H2,1-2H3,(H,26,31)/t20-/m0/s1
• InChIKey: UUNALQIHQNAFOU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]imidazolidine-2,4-dione

登记号

• PubChem SID: 164283402
• PubChem CID: 71754623

理论计算性质

• Acid pKa: 11.595606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0916314
• LogD (pH = 7.4): 2.0916047
• Log P: 2.0916321
• 摩尔折射率: 123.0589 cm^3
• 极化性: 47.402122 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 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