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

• ChemBase编号: 611383
• 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)N[C@H](C(=O)N)C)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)N[C@H](C(=O)N)C
• InChI: InChI=1S/C22H33N3O3/c1-13(21(23)28)24-19(27)10-16-14(2)25(15-8-6-5-7-9-15)17-11-22(3,4)12-18(26)20(16)17/h13,15H,5-12H2,1-4H3,(H2,23,28)(H,24,27)/t13-/m0/s1
• InChIKey: MQJYUNDNWCXELL-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2289631
• LogD (pH = 7.4): 2.228962
• Log P: 2.2289634
• 摩尔折射率: 109.6285 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.08
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5