(2S)-9-(2-methoxyphenyl)-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: 209868
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC1OCCC1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CC1CCCO1
• InChI: InChI=1S/C27H29N3O4/c1-27-25-24(19-10-3-5-11-21(19)28-25)20(18-9-4-6-12-22(18)33-2)15-30(27)23(31)16-29(26(27)32)14-17-8-7-13-34-17/h3-6,9-12,17,20,28H,7-8,13-16H2,1-2H3/t17?,20?,27-/m0/s1
• InChIKey: GNTXKSMHXKOEDF-GJYYTEAASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 164265778
• PubChem CID: 16402997

理论计算性质

• Acid pKa: 14.901134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4243271
• LogD (pH = 7.4): 2.4243271
• Log P: 2.4243271
• 摩尔折射率: 128.0297 cm^3
• 极化性: 50.652718 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 4
• 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