3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 219120
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1ncccc1)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)NCc1ccccn1)c[nH]2
• InChI: InChI=1S/C23H25N5O4/c1-32-17-5-6-19-18(12-17)15(13-25-19)9-11-28-22(30)20(27-23(28)31)7-8-21(29)26-14-16-4-2-3-10-24-16/h2-6,10,12-13,20,25H,7-9,11,14H2,1H3,(H,26,29)(H,27,31)/t20-/m0/s1
• InChIKey: KWCQMNDBZUVBPP-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide

登记号

• PubChem SID: 164275030
• PubChem CID: 16409037

理论计算性质

• Acid pKa: 11.550348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9303171
• LogD (pH = 7.4): 0.9480384
• Log P: 0.94830024
• 摩尔折射率: 116.7968 cm^3
• 极化性: 46.21642 Å^3
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds