(2S)-12-methoxy-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 202985
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(SC)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)SC
• InChI: InChI=1S/C22H21N3O3S/c1-22-19-16(17-12-14(28-2)6-9-18(17)23-19)10-11-24(22)21(27)25(20(22)26)13-4-7-15(29-3)8-5-13/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1
• InChIKey: SANOWOPTBKZZEG-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-12-methoxy-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-12-methoxy-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164258895
• PubChem CID: 6570940

理论计算性质

• Acid pKa: 15.332802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.553483
• LogD (pH = 7.4): 3.553483
• Log P: 3.553483
• 摩尔折射率: 113.184 cm^3
• 极化性: 44.506176 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 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