(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-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: 196725
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: N12[C@H](C(=O)N(CC1=O)CCC1=CCCCC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CCC2=CCCCC2)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H29N3O2/c32-25-18-30(16-15-19-9-3-1-4-10-19)28(33)24-17-22-21-13-7-8-14-23(21)29-26(22)27(31(24)25)20-11-5-2-6-12-20/h2,5-9,11-14,24,27,29H,1,3-4,10,15-18H2/t24-,27?/m0/s1
• InChIKey: KXGJTPOHAWXRTK-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-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-[2-(cyclohex-1-en-1-yl)ethyl]-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: 164252635
• PubChem CID: 16398843

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0914254
• LogD (pH = 7.4): 4.0914254
• Log P: 4.0914254
• 摩尔折射率: 129.5877 cm^3
• 极化性: 50.91697 Å^3
• 极化表面积: 56.41 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: Rare Derivatives of Natural Compounds