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

• ChemBase编号: 602094
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@H](C(=O)N)C(C)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: O=C(Cc1c2C(=O)CC(Cc2n(c1C)CC(C)C)(C)C)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C22H35N3O3/c1-12(2)11-25-14(5)15(8-18(27)24-20(13(3)4)21(23)28)19-16(25)9-22(6,7)10-17(19)26/h12-13,20H,8-11H2,1-7H3,(H2,23,28)(H,24,27)/t20-/m0/s1
• InChIKey: HPPDBOBGVXYLSA-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.869266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.561491
• LogD (pH = 7.4): 2.5614898
• Log P: 2.561491
• 摩尔折射率: 111.3541 cm^3
• 极化性: 42.770084 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: 3.21
• LOG S: -3.79
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5