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

• ChemBase编号: 202788
• 分子式: C22H21N3O5S
• 平均质量: 439.48424
• 单一同位素质量: 439.12019179
• SMILES: N1(C(=O)[C@]2(N(C1=O)CCc1c2[nH]c2c1cc(cc2)OC)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H21N3O5S/c1-13-4-7-15(8-5-13)31(28,29)25-20(26)22(2)19-16(10-11-24(22)21(25)27)17-12-14(30-3)6-9-18(17)23-19/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1
• InChIKey: XVOUSPNZQYMUCX-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-12-methoxy-2-methyl-4-(4-methylbenzenesulfonyl)-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-methylbenzenesulfonyl)-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: 164258698
• PubChem CID: 16400356

理论计算性质

• Acid pKa: 15.332078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1552258
• LogD (pH = 7.4): 3.1552258
• Log P: 3.1552258
• 摩尔折射率: 114.1079 cm^3
• 极化性: 45.55961 Å^3
• 极化表面积: 99.78 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