(2S)-4-cyclopentyl-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209027
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCCC1)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: Cc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCCC1
• InChI: InChI=1S/C27H29N3O2/c1-17-11-13-18(14-12-17)21-15-30-23(31)16-29(19-7-3-4-8-19)26(32)27(30,2)25-24(21)20-9-5-6-10-22(20)28-25/h5-6,9-14,19,21,28H,3-4,7-8,15-16H2,1-2H3/t21?,27-/m0/s1
• InChIKey: IQSMSZODEQNKIB-YQAGWJQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-cyclopentyl-2-methyl-9-(4-methylphenyl)-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-2-methyl-9-(4-methylphenyl)-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: 164264937
• PubChem CID: 16402559

理论计算性质

• Acid pKa: 14.902279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.031533
• LogD (pH = 7.4): 4.031533
• Log P: 4.031533
• 摩尔折射率: 124.7662 cm^3
• 极化性: 49.230118 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds