(2S)-8-(2-methoxyphenyl)-2-methyl-4-[4-(4-methylbenzenesulfonyl)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: 213119
• 分子式: C34H29N3O5S
• 平均质量: 591.67616
• 单一同位素质量: 591.18279204
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(S(=O)(=O)c3ccc(cc3)C)cc2)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C34H29N3O5S/c1-21-12-16-23(17-13-21)43(40,41)24-18-14-22(15-19-24)37-32(38)34(2)31-30(26-9-4-6-10-28(26)35-31)27(20-36(34)33(37)39)25-8-5-7-11-29(25)42-3/h4-19,27,35H,20H2,1-3H3/t27?,34-/m0/s1
• InChIKey: RKNQNKLNPVEZPG-YVFWDZQLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-8-(2-methoxyphenyl)-2-methyl-4-[4-(4-methylbenzenesulfonyl)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)-8-(2-methoxyphenyl)-2-methyl-4-[4-(4-methylbenzenesulfonyl)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: 164269029
• PubChem CID: 16404867

理论计算性质

• Acid pKa: 14.899626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.8922987
• LogD (pH = 7.4): 5.8922987
• Log P: 5.8922987
• 摩尔折射率: 163.5651 cm^3
• 极化性: 65.0398 Å^3
• 极化表面积: 99.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

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