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

• ChemBase编号: 222063
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C22H23N3O5/c1-30-22(29)18(13-14-7-3-2-4-8-14)23-19(26)12-11-17-21(28)24-16-10-6-5-9-15(16)20(27)25-17/h2-10,17-18H,11-13H2,1H3,(H,23,26)(H,24,28)(H,25,27)/t17-,18+/m1/s1
• InChIKey: WNRQIPPPHSITPJ-MSOLQXFVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277973
• PubChem CID: 39377613

理论计算性质

• Acid pKa: 11.770443
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.117916
• LogD (pH = 7.4): 2.1178994
• Log P: 2.1179166
• 摩尔折射率: 110.3068 cm^3
• 极化性: 41.815033 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: Derivatives & analogs of Natural Compounds