(2S)-4-butyl-9-(3-ethoxy-4-propoxyphenyl)-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: 210447
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCC)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OCC)OCCC)cccc3
• InChI: InChI=1S/C30H37N3O4/c1-5-8-15-32-19-26(34)33-18-22(20-13-14-24(37-16-6-2)25(17-20)36-7-3)27-21-11-9-10-12-23(21)31-28(27)30(33,4)29(32)35/h9-14,17,22,31H,5-8,15-16,18-19H2,1-4H3/t22?,30-/m0/s1
• InChIKey: FSTKMAKESQLUIO-YBJSGSKQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-butyl-9-(3-ethoxy-4-propoxyphenyl)-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)-4-butyl-9-(3-ethoxy-4-propoxyphenyl)-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: 164266357
• PubChem CID: 16403298

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.408104
• LogD (pH = 7.4): 4.408104
• Log P: 4.408104
• 摩尔折射率: 144.133 cm^3
• 极化性: 56.895874 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds