(8S)-6-cyclopropyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 204231
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CC2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C23H21N3O2/c27-20-13-25(15-10-11-15)23(28)19-12-17-16-8-4-5-9-18(16)24-21(17)22(26(19)20)14-6-2-1-3-7-14/h1-9,15,19,22,24H,10-13H2/t19-,22?/m0/s1
• InChIKey: DMJQJYKNIPWRPC-YDNXMHBPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclopropyl-2-phenyl-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-2-phenyl-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: 164260141
• PubChem CID: 16401090

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.169936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4816713
• LogD (pH = 7.4): 2.4816713
• Log P: 2.4816713
• 摩尔折射率: 105.5259 cm^3
• 极化性: 41.92922 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds