(2S)-4-benzyl-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 208318
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccccc1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C32H33N3O4/c1-20(2)39-26-15-14-22(16-27(26)38-4)24-18-35-28(36)19-34(17-21-10-6-5-7-11-21)31(37)32(35,3)30-29(24)23-12-8-9-13-25(23)33-30/h5-16,20,24,33H,17-19H2,1-4H3/t24?,32-/m0/s1
• InChIKey: ZDOQWERSTQBUDQ-TWAVRPEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-benzyl-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-benzyl-9-(4-isopropoxy-3-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164264228
• PubChem CID: 16402191

理论计算性质

• Acid pKa: 14.90226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.345923
• LogD (pH = 7.4): 4.345923
• Log P: 4.345923
• 摩尔折射率: 150.0182 cm^3
• 极化性: 59.128414 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 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