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

• ChemBase编号: 492540
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c12c(n(c(c1CC(=O)N[C@H](C(=O)N)C(C)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C21H33N3O3/c1-7-8-24-13(4)14(9-17(26)23-19(12(2)3)20(22)27)18-15(24)10-21(5,6)11-16(18)25/h12,19H,7-11H2,1-6H3,(H2,22,27)(H,23,26)/t19-/m0/s1
• InChIKey: COPYKEZHNKZWKD-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.835964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1965182
• LogD (pH = 7.4): 2.196517
• Log P: 2.1965182
• 摩尔折射率: 106.8825 cm^3
• 极化性: 40.931225 Å^3
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 7
• 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: -3.92
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 4