(2S)-9-(2-chlorophenyl)-4-[2-(1H-indol-3-yl)ethyl]-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: 208229
• 分子式: C31H27ClN4O2
• 平均质量: 523.02468
• 单一同位素质量: 522.1822538
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1c[nH]c2c1cccc2)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H27ClN4O2/c1-31-29-28(22-10-4-7-13-26(22)34-29)23(21-9-2-5-11-24(21)32)17-36(31)27(37)18-35(30(31)38)15-14-19-16-33-25-12-6-3-8-20(19)25/h2-13,16,23,33-34H,14-15,17-18H2,1H3/t23?,31-/m0/s1
• InChIKey: IUHSGFVYXHEOJX-HPTWYVLESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-chlorophenyl)-4-[2-(1H-indol-3-yl)ethyl]-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)-9-(2-chlorophenyl)-4-[2-(1H-indol-3-yl)ethyl]-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: 164264139
• PubChem CID: 16402144

理论计算性质

• Acid pKa: 14.878087
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.87935
• LogD (pH = 7.4): 4.87935
• Log P: 4.87935
• 摩尔折射率: 148.5707 cm^3
• 极化性: 59.33633 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 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