(8S)-6-cyclopropyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 207529
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CC1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(C2CC2)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C17H17N3O2/c21-16-9-19(10-5-6-10)17(22)15-7-12-11-3-1-2-4-13(11)18-14(12)8-20(15)16/h1-4,10,15,18H,5-9H2/t15-/m0/s1
• InChIKey: MIKQIFVCCVADFO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclopropyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-cyclopropyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164263439
• PubChem CID: 1780017

理论计算性质

• Acid pKa: 15.358361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6974312
• LogD (pH = 7.4): 0.6974312
• Log P: 0.6974312
• 摩尔折射率: 81.2431 cm^3
• 极化性: 32.32659 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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