(1R)-2'-(furan-2-ylmethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

• ChemBase编号: 124534
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)O)CCCC2)Cc1occc1
• Canonical SMILES: O=C1c2ccccc2C(C2(N1Cc1ccco1)CCCC2)C(=O)O
• InChI: InChI=1S/C19H19NO4/c21-17-15-8-2-1-7-14(15)16(18(22)23)19(9-3-4-10-19)20(17)12-13-6-5-11-24-13/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,22,23)
• InChIKey: POZIYBSVYVDVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2'-(furan-2-ylmethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• IUPAC传统名: (1R)-2'-(furan-2-ylmethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• 别名: 2'-(furan-2-ylmethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

登记号

• PubChem SID: 162218887
• PubChem CID: 51049324

理论计算性质

• Acid pKa: 4.3238287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5506686
• LogD (pH = 7.4): -0.19256744
• Log P: 2.752969
• 摩尔折射率: 87.6316 cm^3
• 极化性: 33.42707 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true