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

• ChemBase编号: 222383
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H17N3O5/c1-23-13(20)8-16-12(19)7-6-11-15(22)17-10-5-3-2-4-9(10)14(21)18-11/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,22)(H,18,21)/t11-/m0/s1
• InChIKey: JYVCLRKPMOCKPP-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278293
• PubChem CID: 39378036

理论计算性质

• Acid pKa: 11.808859
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.107174404
• LogD (pH = 7.4): -0.10718974
• Log P: -0.10717408
• 摩尔折射率: 81.1939 cm^3
• 极化性: 30.471296 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