(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 197708
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C23H21N3O4/c1-23(2)20-15(14-5-3-4-6-16(14)24-20)12-17-21(27)25(22(28)26(17)23)13-7-8-18-19(11-13)30-10-9-29-18/h3-8,11,17,24H,9-10,12H2,1-2H3/t17-/m0/s1
• InChIKey: ZFTOPAQPVNBFRM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164253618
• PubChem CID: 1751724

理论计算性质

• Acid pKa: 12.937517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8604553
• LogD (pH = 7.4): 2.860454
• Log P: 2.8604553
• 摩尔折射率: 109.263 cm^3
• 极化性: 43.256447 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 1
• 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