2'-(2-methoxyethyl)-4'-(pyrrolidine-1-carbonyl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-one

• ChemBase编号: 225762
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)N1CCCC1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-16-15-24-20(25)18-10-4-3-9-17(18)19(21(26)23-13-7-8-14-23)22(24)11-5-2-6-12-22/h3-4,9-10,19H,2,5-8,11-16H2,1H3
• InChIKey: DRMNIMXVWDHKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-(2-methoxyethyl)-4'-(pyrrolidine-1-carbonyl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-one
• IUPAC传统名: 2'-(2-methoxyethyl)-4'-(pyrrolidine-1-carbonyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline]-1'-one

登记号

• PubChem SID: 164281672
• PubChem CID: 71753535

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4120464
• LogD (pH = 7.4): 2.4120493
• Log P: 2.4120495
• 摩尔折射率: 105.4292 cm^3
• 极化性: 40.496593 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 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