(2S)-4-[(2-chlorophenyl)methyl]-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: 190803
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H20ClN3O2/c1-22-20-16(15-7-3-5-9-18(15)24-20)10-11-26(22)19(27)13-25(21(22)28)12-14-6-2-4-8-17(14)23/h2-9,24H,10-13H2,1H3/t22-/m0/s1
• InChIKey: JHENVYOMTCQKQQ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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: 164246713
• PubChem CID: 6569063

理论计算性质

• Acid pKa: 15.005488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9931505
• LogD (pH = 7.4): 2.9931502
• Log P: 2.9931505
• 摩尔折射率: 108.1626 cm^3
• 极化性: 42.669743 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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