methyl 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate

• ChemBase编号: 119676
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)OC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C22H19N3O4/c1-22-18-16(15-8-3-4-9-17(15)23-18)10-11-24(22)21(28)25(20(22)27)14-7-5-6-13(12-14)19(26)29-2/h3-9,12,23H,10-11H2,1-2H3/t22-/m0/s1
• InChIKey: AYDNTZNSMPWWQV-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate
• IUPAC传统名: methyl 3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoate
• 别名: (S)-methyl 3-(11b-methyl-1,3-dioxo-5,6-dihydro-1H-imidazo[1',5':1,2]pyrido[3,4-b]indol-2(3H,11H,11bH)-yl)benzoate

登记号

• PubChem SID: 162107727
• PubChem CID: 6568672

理论计算性质

• Acid pKa: 15.003991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.086414
• LogD (pH = 7.4): 3.086414
• Log P: 3.086414
• 摩尔折射率: 105.9872 cm^3
• 极化性: 41.526 Å^3
• 极化表面积: 82.71 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