2,6,6-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 495851
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C(C)C)C)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-13(2)22-14(3)15(10-18(24)21-6-8-25-9-7-21)19-16(22)11-20(4,5)12-17(19)23/h13H,6-12H2,1-5H3
• InChIKey: FCCJLAMRTNZUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,6-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-isopropyl-2,6,6-trimethyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-5,7-dihydroindol-4-one
• 别名: 1-isopropyl-2,6,6-trimethyl-3-[2-(4-morpholinyl)-2-oxoethyl]-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 17.378681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9684464
• LogD (pH = 7.4): 1.9684464
• Log P: 1.9684464
• 摩尔折射率: 99.3522 cm^3
• 极化性: 37.841675 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.16
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 2