(2S)-4-(3-butoxypropyl)-9-(2-ethoxy-3-methoxyphenyl)-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: 208003
• 分子式: C31H39N3O5
• 平均质量: 533.65846
• 单一同位素质量: 533.28897136
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCOCCCC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OCC)OC)cccc3
• InChI: InChI=1S/C31H39N3O5/c1-5-7-17-38-18-11-16-33-20-26(35)34-19-23(21-13-10-15-25(37-4)28(21)39-6-2)27-22-12-8-9-14-24(22)32-29(27)31(34,3)30(33)36/h8-10,12-15,23,32H,5-7,11,16-20H2,1-4H3/t23?,31-/m0/s1
• InChIKey: ANMUHHNQQSBCKT-HPTWYVLESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(3-butoxypropyl)-9-(2-ethoxy-3-methoxyphenyl)-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-(3-butoxypropyl)-9-(2-ethoxy-3-methoxyphenyl)-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: 164263913
• PubChem CID: 16402027

理论计算性质

• Acid pKa: 14.901115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.541758
• LogD (pH = 7.4): 3.541758
• Log P: 3.541758
• 摩尔折射率: 150.7693 cm^3
• 极化性: 59.425446 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 11
• 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