methyl 4-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}butanoate

• ChemBase编号: 222217
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H21N3O5/c1-25-15(22)7-4-10-18-14(21)9-8-13-17(24)19-12-6-3-2-5-11(12)16(23)20-13/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,21)(H,19,24)(H,20,23)/t13-/m0/s1
• InChIKey: JXRWHPPCPJNHER-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamido}butanoate
• IUPAC传统名: methyl 4-{3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamido}butanoate

登记号

• PubChem SID: 164278127
• PubChem CID: 39377808

理论计算性质

• Acid pKa: 12.031934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.41849902
• LogD (pH = 7.4): 0.41849023
• Log P: 0.41849986
• 摩尔折射率: 90.6483 cm^3
• 极化性: 34.121803 Å^3
• 极化表面积: 113.6 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: Rare Derivatives of Natural Compounds