3-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 216483
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](CO)CCC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O4/c29-14-16-6-5-11-27(16)23(31)21(12-15-13-25-19-9-3-1-7-17(15)19)28-22(30)18-8-2-4-10-20(18)26-24(28)32/h1-4,7-10,13,16,21,25,29H,5-6,11-12,14H2,(H,26,32)/t16-,21-/m0/s1
• InChIKey: UBLSWCSNWVECMC-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1H-quinazoline-2,4-dione

登记号

• PubChem SID: 164272393
• PubChem CID: 16406802

理论计算性质

• Acid pKa: 11.371397
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.838331
• LogD (pH = 7.4): 2.8382876
• Log P: 2.8383317
• 摩尔折射率: 120.0759 cm^3
• 极化性: 46.097477 Å^3
• 极化表面积: 105.74 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