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

• ChemBase编号: 195414
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CCCC3)C1CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2)C1CCCC1
• InChI: InChI=1S/C27H29N3O2/c31-25-17-29(19-10-4-5-11-19)27(32)24-16-21-20-12-6-7-13-22(20)28-26(21)23(30(24)25)15-14-18-8-2-1-3-9-18/h1-3,6-9,12-13,19,23-24,28H,4-5,10-11,14-17H2/t23?,24-/m0/s1
• InChIKey: YBQKXSVBDQBMFU-CGAIIQECSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclopentyl-2-(2-phenylethyl)-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-cyclopentyl-2-(2-phenylethyl)-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: 164251324
• PubChem CID: 16398572

理论计算性质

• Acid pKa: 15.280324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1040387
• LogD (pH = 7.4): 4.1040387
• Log P: 4.1040387
• 摩尔折射率: 124.0839 cm^3
• 极化性: 49.312614 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: Derivatives & analogs of Natural Compounds