2-[(2S)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-3-phenylpropanamido]acetic acid

• ChemBase编号: 768652
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)c1c(C)cc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O5/c1-11-8-12(2)21-18(26)16(11)19(27)22-14(17(25)20-10-15(23)24)9-13-6-4-3-5-7-13/h3-8,14H,9-10H2,1-2H3,(H,20,25)(H,21,26)(H,22,27)(H,23,24)/t14-/m0/s1
• InChIKey: DLIHPGDQUKJOHO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-3-phenylpropanamido]acetic acid
• IUPAC传统名: [(2S)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]-3-phenylpropanamido]acetic acid
• 别名: N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-L-phenylalanylglycine

理论计算性质

JChem

• Acid pKa: 3.5690584
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8611372
• LogD (pH = 7.4): -3.2896209
• Log P: 0.0640631
• 摩尔折射率: 98.9406 cm^3
• 极化性: 37.259388 Å^3
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 128.36 Å^2
• 可自由旋转的化学键: 7