(2S)-4-cyclopentyl-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: 208492
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCC1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCC1
• InChI: InChI=1S/C29H33N3O4/c1-4-36-26-19(13-9-15-23(26)35-3)21-16-32-24(33)17-31(18-10-5-6-11-18)28(34)29(32,2)27-25(21)20-12-7-8-14-22(20)30-27/h7-9,12-15,18,21,30H,4-6,10-11,16-17H2,1-3H3/t21?,29-/m0/s1
• InChIKey: FFDHTCIIWWJBRP-TXMUIZFDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-cyclopentyl-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-cyclopentyl-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: 164264402
• PubChem CID: 16402275

理论计算性质

• Acid pKa: 14.901111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5595767
• LogD (pH = 7.4): 3.5595767
• Log P: 3.5595767
• 摩尔折射率: 137.4 cm^3
• 极化性: 54.322193 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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