(2S)-2-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}propanamide

• ChemBase编号: 745154
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(C(=O)N[C@H](C(=O)N)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N[C@H](C(=O)N)C
• InChI: InChI=1S/C19H28N4O2/c1-3-22-8-10-23(11-9-22)19(18(25)21-14(2)17(20)24)12-15-6-4-5-7-16(15)13-19/h4-7,14H,3,8-13H2,1-2H3,(H2,20,24)(H,21,25)/t14-/m0/s1
• InChIKey: CSDNZTDLZXFGAT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}propanamide
• IUPAC传统名: (2S)-2-{[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]formamido}propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-(4-ethyl-1-piperazinyl)-2-indanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.757104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3800784
• LogD (pH = 7.4): 0.34410715
• Log P: 0.8695558
• 摩尔折射率: 98.3782 cm^3
• 极化性: 38.276962 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5