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

• ChemBase编号: 225822
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCC1OCCC1)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(C1c2ccccc2C(=O)N(C21CCCC2)Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H30N2O3/c29-24(27-17-20-11-8-16-31-20)23-21-12-4-5-13-22(21)25(30)28(26(23)14-6-7-15-26)18-19-9-2-1-3-10-19/h1-5,9-10,12-13,20,23H,6-8,11,14-18H2,(H,27,29)
• InChIKey: YZURMWSWMUIOTG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281732
• PubChem CID: 71753591

理论计算性质

• Acid pKa: 15.418086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.528043
• LogD (pH = 7.4): 3.528045
• Log P: 3.528045
• 摩尔折射率: 120.2143 cm^3
• 极化性: 46.401527 Å^3
• 极化表面积: 58.64 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