2-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase编号: 211517
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H19N3O4/c1-22(2)18-14(12-7-3-5-9-15(12)23-18)11-17-19(26)24(21(29)25(17)22)16-10-6-4-8-13(16)20(27)28/h3-10,17,23H,11H2,1-2H3,(H,27,28)/t17-/m0/s1
• InChIKey: GYQLQGLHLHUNQD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC传统名: 2-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

登记号

• PubChem SID: 164267427
• PubChem CID: 7061448

理论计算性质

• Acid pKa: 3.319333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84041286
• LogD (pH = 7.4): -0.4170294
• Log P: 3.0049057
• 摩尔折射率: 105.5618 cm^3
• 极化性: 41.277443 Å^3
• 极化表面积: 93.71 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

• 分类: Derivatives & analogs of Natural Compounds