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

• ChemBase编号: 224279
• 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)CC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H21N3O5/c1-9(2)14(17(24)25-3)20-13(21)8-12-16(23)18-11-7-5-4-6-10(11)15(22)19-12/h4-7,9,12,14H,8H2,1-3H3,(H,18,23)(H,19,22)(H,20,21)/t12-,14-/m0/s1
• InChIKey: MXTFVRXMWOVQPY-JSGCOSHPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280189
• PubChem CID: 51052258

理论计算性质

• Acid pKa: 11.725383
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0604239
• LogD (pH = 7.4): 1.0604054
• Log P: 1.0604242
• 摩尔折射率: 89.9284 cm^3
• 极化性: 34.1218 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 6
• 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