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

• ChemBase编号: 674955
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@H](C(=O)N)C(C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C23H29N3O3/c1-14(2)22(23(24)29)25-20(28)12-17-15(3)26(13-16-8-5-4-6-9-16)18-10-7-11-19(27)21(17)18/h4-6,8-9,14,22H,7,10-13H2,1-3H3,(H2,24,29)(H,25,28)/t22-/m0/s1
• InChIKey: DERREOCOSVNMQP-QFIPXVFZSA-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]-3-methylbutanamide
• IUPAC传统名: (2S)-2-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetamido]-3-methylbutanamide
• 别名: N~2~-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-L-valinamide

理论计算性质

JChem

• Acid pKa: 12.68618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4545949
• LogD (pH = 7.4): 2.454593
• Log P: 2.4545949
• 摩尔折射率: 113.1988 cm^3
• 极化性: 43.153038 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: 2.48
• LOG S: -3.56
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 6