N-cyclopropyl-3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase编号: 222452
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H17N3O3/c19-13(16-9-5-6-9)8-7-12-15(21)17-11-4-2-1-3-10(11)14(20)18-12/h1-4,9,12H,5-8H2,(H,16,19)(H,17,21)(H,18,20)/t12-/m0/s1
• InChIKey: MLABCZUDHNIUIL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

登记号

• PubChem SID: 164278362
• PubChem CID: 39378105

理论计算性质

• Acid pKa: 12.03187
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.73451245
• LogD (pH = 7.4): 0.73450345
• Log P: 0.7345131
• 摩尔折射率: 77.5514 cm^3
• 极化性: 28.89148 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 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