N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide

• ChemBase编号: 222428
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC1C2C=CC(C2)C1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCC1CC2CC1C=C2
• InChI: InChI=1S/C19H21N3O3/c23-17(20-10-13-8-11-5-6-12(13)7-11)9-16-19(25)21-15-4-2-1-3-14(15)18(24)22-16/h1-6,11-13,16H,7-10H2,(H,20,23)(H,21,25)(H,22,24)/t11?,12?,13?,16-/m0/s1
• InChIKey: SCIKMOZXUNDISF-NPQGJGQUSA-N

名称和登记号

名称

• IUPAC标准名: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamide
• IUPAC传统名: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

登记号

• PubChem SID: 164278338
• PubChem CID: 42649017

理论计算性质

• Acid pKa: 12.018043
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3983923
• LogD (pH = 7.4): 1.3983827
• Log P: 1.3983926
• 摩尔折射率: 95.1408 cm^3
• 极化性: 35.261433 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