N-[(3S)-2-oxoazepan-3-yl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 673172
• 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]1C(=O)NCCCC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H33N3O3/c1-5-10-25-14(2)15(20-17(25)12-22(3,4)13-18(20)26)11-19(27)24-16-8-6-7-9-23-21(16)28/h16H,5-13H2,1-4H3,(H,23,28)(H,24,27)/t16-/m0/s1
• InChIKey: OVFZAGBENRBJNL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.799466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0262573
• LogD (pH = 7.4): 2.0262558
• Log P: 2.0262573
• 摩尔折射率: 110.177 cm^3
• 极化性: 42.04591 Å^3
• 极化表面积: 80.2 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: 2.92
• LOG S: -4.06
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3