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

• ChemBase编号: 840368
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@H](C(=O)N)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)N[C@H](C(=O)N)C
• InChI: InChI=1S/C21H25N3O3/c1-13(21(22)27)23-19(26)11-16-14(2)24(12-15-7-4-3-5-8-15)17-9-6-10-18(25)20(16)17/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,22,27)(H,23,26)/t13-/m0/s1
• InChIKey: LTTALXAMVRCUJS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanamide
• IUPAC传统名: (2S)-2-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetamido]propanamide
• 别名: N~2~-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.708725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5670996
• LogD (pH = 7.4): 1.5670978
• Log P: 1.5670996
• 摩尔折射率: 104.2032 cm^3
• 极化性: 39.473843 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: 1.56
• LOG S: -3.06
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6