1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 210050
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1CCC(C(=O)O)CC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H24N4O5/c30-22-18-6-2-4-8-20(18)27-25(34)29(22)21(13-16-14-26-19-7-3-1-5-17(16)19)23(31)28-11-9-15(10-12-28)24(32)33/h1-8,14-15,21,26H,9-13H2,(H,27,34)(H,32,33)/t21-/m0/s1
• InChIKey: ZTAYAEAYNUMWIK-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164265960
• PubChem CID: 1789638

理论计算性质

• Acid pKa: 3.9426591
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5713735
• LogD (pH = 7.4): -0.055094425
• Log P: 3.1359797
• 摩尔折射率: 124.9543 cm^3
• 极化性: 47.848553 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 5
• 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