3-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanamide

• ChemBase编号: 478827
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c12c(n(c(c1CC(=O)NCCC(=O)N)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)NCCC(=O)N
• InChI: InChI=1S/C22H33N3O3/c1-14-16(11-20(28)24-10-9-19(23)27)21-17(12-22(2,3)13-18(21)26)25(14)15-7-5-4-6-8-15/h15H,4-13H2,1-3H3,(H2,23,27)(H,24,28)
• InChIKey: UENQMZDIXOJGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanamide
• IUPAC传统名: 3-[2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamido]propanamide
• 别名: N~3~-[(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.424943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8972118
• LogD (pH = 7.4): 1.8972118
• Log P: 1.8972118
• 摩尔折射率: 109.834 cm^3
• 极化性: 42.045647 Å^3
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.44
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6