(8R)-6-(2,2,6,6-tetramethylpiperidin-4-yl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 197873
• 分子式: C32H40N4O5
• 平均质量: 560.6838
• 单一同位素质量: 560.2998704
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(C1CC(NC(C1)(C)C)(C)C)CC2=O)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N2C(=O)CN(C(=O)[C@H]2Cc2c1[nH]c1c2cccc1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C32H40N4O5/c1-31(2)15-19(16-32(3,4)34-31)35-17-26(37)36-23(30(35)38)14-21-20-10-8-9-11-22(20)33-27(21)28(36)18-12-24(39-5)29(41-7)25(13-18)40-6/h8-13,19,23,28,33-34H,14-17H2,1-7H3/t23-,28?/m1/s1
• InChIKey: VSHLVWWUNXGGHJ-YFIOFSHDSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-(2,2,6,6-tetramethylpiperidin-4-yl)-2-(3,4,5-trimethoxyphenyl)-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: (8R)-6-(2,2,6,6-tetramethylpiperidin-4-yl)-2-(3,4,5-trimethoxyphenyl)-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: 164253783
• PubChem CID: 16399055

理论计算性质

• Acid pKa: 15.169873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6511435
• LogD (pH = 7.4): -0.21423015
• Log P: 2.5811546
• 摩尔折射率: 155.9747 cm^3
• 极化性: 62.049706 Å^3
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds