(2S)-9-(3-methoxy-4-propoxyphenyl)-4-(2-methoxyethyl)-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: 207944
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCOC)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCOC
• InChI: InChI=1S/C28H33N3O5/c1-5-13-36-22-11-10-18(15-23(22)35-4)20-16-31-24(32)17-30(12-14-34-3)27(33)28(31,2)26-25(20)19-8-6-7-9-21(19)29-26/h6-11,15,20,29H,5,12-14,16-17H2,1-4H3/t20?,28-/m0/s1
• InChIKey: BBGZBKMAMXUSDA-GPIXMLASSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(3-methoxy-4-propoxyphenyl)-4-(2-methoxyethyl)-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-(3-methoxy-4-propoxyphenyl)-4-(2-methoxyethyl)-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: 164263854
• PubChem CID: 16401998

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6804216
• LogD (pH = 7.4): 2.6804216
• Log P: 2.6804216
• 摩尔折射率: 136.5543 cm^3
• 极化性: 53.900063 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 8
• 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