(2R)-2'-[2-(1H-indol-3-yl)ethyl]-octahydrospiro[1,3-dioxolane-2,5'-isoindole]-1',3'-dione

• ChemBase编号: 184328
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)C2C(C1=O)CCC1(C2)OCCO1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1C2CC3(OCCO3)CCC2C(=O)N1CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O4/c23-18-15-5-7-20(25-9-10-26-20)11-16(15)19(24)22(18)8-6-13-12-21-17-4-2-1-3-14(13)17/h1-4,12,15-16,21H,5-11H2
• InChIKey: JZFNLGWIUKSTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2'-[2-(1H-indol-3-yl)ethyl]-octahydrospiro[1,3-dioxolane-2,5'-isoindole]-1',3'-dione
• IUPAC传统名: (2R)-2'-[2-(1H-indol-3-yl)ethyl]-tetrahydro-3'aH-spiro[1,3-dioxolane-2,5'-isoindole]-1',3'-dione

登记号

• PubChem SID: 164240238
• PubChem CID: 582670

理论计算性质

• Acid pKa: 16.154772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9344074
• LogD (pH = 7.4): 1.9344074
• Log P: 1.9344074
• 摩尔折射率: 95.072 cm^3
• 极化性: 38.107277 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Comformers
• 分类: Rare Derivatives of Natural Compounds