3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(oxan-4-ylmethyl)propanamide

• ChemBase编号: 227359
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCC1CCOCC1)CCc1ccccc1
• Canonical SMILES: O=C(NCC1CCOCC1)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c24-18(21-14-16-9-12-27-13-10-16)7-6-17-19(25)23(20(26)22-17)11-8-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H,21,24)(H,22,26)/t17-/m0/s1
• InChIKey: YOOSJKYCFYHPIT-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(oxan-4-ylmethyl)propanamide
• IUPAC传统名: 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(oxan-4-ylmethyl)propanamide

登记号

• PubChem SID: 164283269
• PubChem CID: 71754489

理论计算性质

• Acid pKa: 12.005763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8407223
• LogD (pH = 7.4): 0.8407131
• Log P: 0.84072375
• 摩尔折射率: 100.6071 cm^3
• 极化性: 39.002796 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 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