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

• ChemBase编号: 225136
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C2(C(C(=O)Nc3ccc(C(=O)N)cc3)c3c(C1=O)cccc3)CCCC2)CC(C)C
• Canonical SMILES: CC(CN1C(=O)c2ccccc2C(C21CCCC2)C(=O)Nc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C25H29N3O3/c1-16(2)15-28-24(31)20-8-4-3-7-19(20)21(25(28)13-5-6-14-25)23(30)27-18-11-9-17(10-12-18)22(26)29/h3-4,7-12,16,21H,5-6,13-15H2,1-2H3,(H2,26,29)(H,27,30)
• InChIKey: ABTJBATWUOUEBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281046
• PubChem CID: 56723704

理论计算性质

• Acid pKa: 13.181127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4974813
• LogD (pH = 7.4): 3.497494
• Log P: 3.4974947
• 摩尔折射率: 121.728 cm^3
• 极化性: 45.578964 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 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