(2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(3-phenylpropyl)propanamide

• ChemBase编号: 212643
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCCCc1ccccc1)C)c2)C
• Canonical SMILES: C[C@@H](C(=O)NCCCc1ccccc1)NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H26N4O2/c1-16-23-20(19-12-6-7-13-21(19)29-23)15-22(27-16)25(31)28-17(2)24(30)26-14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15,17,29H,8,11,14H2,1-2H3,(H,26,30)(H,28,31)/t17-/m0/s1
• InChIKey: CLHMXHAUFFPFPS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(3-phenylpropyl)propanamide
• IUPAC传统名: (2S)-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)-N-(3-phenylpropyl)propanamide

登记号

• PubChem SID: 164268553
• PubChem CID: 7095036

理论计算性质

• Acid pKa: 12.910303
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3858557
• LogD (pH = 7.4): 3.385932
• Log P: 3.385934
• 摩尔折射率: 120.7759 cm^3
• 极化性: 48.6504 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds