(2S)-13-methoxy-4-[(3-methoxyphenyl)methyl]-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: 202556
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C24H25N3O4/c1-24-22-18(19-12-17(31-3)7-8-20(19)25-22)9-10-27(24)21(28)14-26(23(24)29)13-15-5-4-6-16(11-15)30-2/h4-8,11-12,25H,9-10,13-14H2,1-3H3/t24-/m0/s1
• InChIKey: XCCVVCBILLNWBC-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-4-[(3-methoxyphenyl)methyl]-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)-13-methoxy-4-[(3-methoxyphenyl)methyl]-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: 164258466
• PubChem CID: 6570577

理论计算性质

• Acid pKa: 15.334271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0737631
• LogD (pH = 7.4): 2.0737631
• Log P: 2.0737631
• 摩尔折射率: 116.2842 cm^3
• 极化性: 45.83872 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