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

• ChemBase编号: 209347
• 分子式: C26H26ClN3O3
• 平均质量: 463.95594
• 单一同位素质量: 463.16626939
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC1OCCC1)c1ccc(cc1)Cl)c1c([nH]3)cccc1)C
• Canonical SMILES: Clc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC1CCCO1
• InChI: InChI=1S/C26H26ClN3O3/c1-26-24-23(19-6-2-3-7-21(19)28-24)20(16-8-10-17(27)11-9-16)14-30(26)22(31)15-29(25(26)32)13-18-5-4-12-33-18/h2-3,6-11,18,20,28H,4-5,12-15H2,1H3/t18?,20?,26-/m0/s1
• InChIKey: XYXJTNSYGYMHIB-OWRPTYIMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-chlorophenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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-(4-chlorophenyl)-2-methyl-4-(oxolan-2-ylmethyl)-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: 164265257
• PubChem CID: 16402730

理论计算性质

• Acid pKa: 14.902283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.186043
• LogD (pH = 7.4): 3.186043
• Log P: 3.186043
• 摩尔折射率: 126.3713 cm^3
• 极化性: 49.99657 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 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