(1S)-2'-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 225313
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCc1ccc(cc1)OC)CCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C25H30N2O4/c1-30-16-15-27-24(29)21-8-4-3-7-20(21)22(25(27)13-5-6-14-25)23(28)26-17-18-9-11-19(31-2)12-10-18/h3-4,7-12,22H,5-6,13-17H2,1-2H3,(H,26,28)
• InChIKey: ZGSONEIRXGZNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2'-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: (1S)-2'-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164281223
• PubChem CID: 56763527

理论计算性质

• Acid pKa: 15.201975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9048064
• LogD (pH = 7.4): 2.904809
• Log P: 2.904809
• 摩尔折射率: 119.4663 cm^3
• 极化性: 45.96684 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 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