(2S)-9-(2-chlorophenyl)-4-cyclopropyl-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: 206878
• 分子式: C24H22ClN3O2
• 平均质量: 419.90338
• 单一同位素质量: 419.14005464
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC1)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC1
• InChI: InChI=1S/C24H22ClN3O2/c1-24-22-21(16-7-3-5-9-19(16)26-22)17(15-6-2-4-8-18(15)25)12-28(24)20(29)13-27(23(24)30)14-10-11-14/h2-9,14,17,26H,10-13H2,1H3/t17?,24-/m0/s1
• InChIKey: FFHRMBQQWLKXFD-UCSBTNPJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-chlorophenyl)-4-cyclopropyl-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-cyclopropyl-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: 164262788
• PubChem CID: 16401711

理论计算性质

• Acid pKa: 14.901647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2330186
• LogD (pH = 7.4): 3.2330186
• Log P: 3.2330186
• 摩尔折射率: 115.3278 cm^3
• 极化性: 45.623848 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: Derivatives & analogs of Natural Compounds