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

• ChemBase编号: 212799
• 分子式: C27H27N5O6
• 平均质量: 517.53318
• 单一同位素质量: 517.19613361
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H27N5O6/c1-15(24(34)31-12-6-11-21(31)26(36)37)29-23(33)22(13-16-14-28-19-9-4-2-7-17(16)19)32-25(35)18-8-3-5-10-20(18)30-27(32)38/h2-5,7-10,14-15,21-22,28H,6,11-13H2,1H3,(H,29,33)(H,30,38)(H,36,37)/t15-,21-,22-/m0/s1
• InChIKey: GCYUBLCJWCARQS-RXYZOABWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268709
• PubChem CID: 16404669

理论计算性质

• Acid pKa: 3.6892514
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.81289595
• LogD (pH = 7.4): -0.687734
• Log P: 2.6220872
• 摩尔折射率: 137.2407 cm^3
• 极化性: 52.771362 Å^3
• 极化表面积: 151.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds