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

• ChemBase编号: 468661
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: c12c(n(c(c1CC(=O)N[C@H](C(=O)N)CC(C)C)C)C(C)C)CC(CC2=O)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C)C
• InChI: InChI=1S/C22H35N3O3/c1-12(2)8-16(21(23)28)24-19(27)9-15-14(5)25(13(3)4)17-10-22(6,7)11-18(26)20(15)17/h12-13,16H,8-11H2,1-7H3,(H2,23,28)(H,24,27)/t16-/m0/s1
• InChIKey: NJEISPGQPYVCNU-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4571857
• LogD (pH = 7.4): 2.4571848
• Log P: 2.4571857
• 摩尔折射率: 111.4553 cm^3
• 极化性: 42.76988 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: 3.12
• LOG S: -4.13
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5