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

• ChemBase编号: 455778
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@H](C(=O)N)C)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](C(=O)N)C)C
• InChI: InChI=1S/C20H31N3O3/c1-11(2)10-23-13(4)14(7-17(25)22-12(3)19(21)26)18-15(23)8-20(5,6)9-16(18)24/h11-12H,7-10H2,1-6H3,(H2,21,26)(H,22,25)/t12-/m0/s1
• InChIKey: LTRWHHDRTXTYTF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}propanamide
• IUPAC传统名: (2S)-2-{2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamido}propanamide
• 别名: N~2~-[(1-isobutyl-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: 12.9031925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6739959
• LogD (pH = 7.4): 1.6739947
• Log P: 1.6739959
• 摩尔折射率: 102.3585 cm^3
• 极化性: 39.092995 Å^3
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.24
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5