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

• ChemBase编号: 452333
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@@H]1C(=O)NCCCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C23H35N3O3/c1-14(2)13-26-15(3)16(21-18(26)11-23(4,5)12-19(21)27)10-20(28)25-17-8-6-7-9-24-22(17)29/h14,17H,6-13H2,1-5H3,(H,24,29)(H,25,28)/t17-/m0/s1
• InChIKey: ANYMYRUDWCHEBM-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.831044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.39123
• LogD (pH = 7.4): 2.3912287
• Log P: 2.39123
• 摩尔折射率: 114.6486 cm^3
• 极化性: 43.884518 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: 3.32
• LOG S: -4.2
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4