(15S)-13-(2-methoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 191251
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H21N3O3/c1-22(2)19-14(13-8-4-5-9-15(13)23-19)12-17-20(26)24(21(27)25(17)22)16-10-6-7-11-18(16)28-3/h4-11,17,23H,12H2,1-3H3/t17-/m0/s1
• InChIKey: CUTSSPFOQWPKQD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(2-methoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-13-(2-methoxyphenyl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164247161
• PubChem CID: 1769570

理论计算性质

• Acid pKa: 12.926649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1896515
• LogD (pH = 7.4): 3.1896503
• Log P: 3.1896515
• 摩尔折射率: 104.7688 cm^3
• 极化性: 41.46864 Å^3
• 极化表面积: 65.64 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds