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

• ChemBase编号: 697056
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C1(C(=O)N[C@H](C(=O)OC)CC(C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N[C@H](C(=O)OC)CC(C)C
• InChI: InChI=1S/C23H35N3O3/c1-5-25-10-12-26(13-11-25)23(15-18-8-6-7-9-19(18)16-23)22(28)24-20(14-17(2)3)21(27)29-4/h6-9,17,20H,5,10-16H2,1-4H3,(H,24,28)/t20-/m0/s1
• InChIKey: JVYIJWGQHMTKOW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]formamido}-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-{[2-(4-ethylpiperazin-1-yl)-1,3-dihydroinden-2-yl]formamido}-4-methylpentanoate
• 别名: methyl N-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-L-leucinate

理论计算性质

JChem

• Acid pKa: 12.564391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8047963
• LogD (pH = 7.4): 2.5344431
• Log P: 3.0765026
• 摩尔折射率: 114.9987 cm^3
• 极化性: 45.199924 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5