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

• ChemBase编号: 857946
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12c(n(c(c1CC(=O)N[C@H](C(=O)N)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@H](C(=O)N)C
• InChI: InChI=1S/C19H29N3O3/c1-6-7-22-12(3)13(8-16(24)21-11(2)18(20)25)17-14(22)9-19(4,5)10-15(17)23/h11H,6-10H2,1-5H3,(H2,20,25)(H,21,24)/t11-/m0/s1
• InChIKey: RWXGTTDRSGKFMY-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.864385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.309023
• LogD (pH = 7.4): 1.3090217
• Log P: 1.309023
• 摩尔折射率: 97.8869 cm^3
• 极化性: 37.255558 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: 1.89
• LOG S: -3.15
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 4