3-ethyl-2-methyl-5-[(2H8)morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 174696
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C1C(C(=O)c2c(C1)[nH]c(c2CC)C)CN1CCOCC1
• Canonical SMILES: CCc1c(C)[nH]c2c1C(=O)C(CC2)CN1CCOCC1
• InChI: InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
• InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-methyl-5-[(^2H₈)morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-ethyl-2-methyl-5-[(^2H₈)morpholin-4-ylmethyl]-1,5,6,7-tetrahydroindol-4-one
• 别名: Lindone-d8; Moban-d8; Molindone-d8; 3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-[4-(morpholinyl-d8)methyl]-4H-indol-4-one; EN 1733A-d8

登记号

• CAS号: 1189805-13-7
• PubChem SID: 164230606
• PubChem CID: 46782391

理论计算性质

• Acid pKa: 15.337675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8571428
• LogD (pH = 7.4): 1.9640257
• Log P: 2.035115
• 摩尔折射率: 81.0594 cm^3
• 极化性: 30.793152 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 168-172°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M487502

D2 Dopamine receptor antagonist. MAO inhibitor. Antipsychotic.

参考文献

• Sugerman, H., et al.: Clin. Pharmacol. Ther., 8, 261 (1967)
• Claghorn, et al.: Curr. Ther. Res., 11, 524 (1967)
• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1967)