(3S)-3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 228109
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C[C@@H]1NC(=O)c3c(NC1=O)cccc3)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C23H22N4O4/c1-31-13-6-7-18-15(10-13)16-12-27(9-8-19(16)24-18)21(28)11-20-23(30)25-17-5-3-2-4-14(17)22(29)26-20/h2-7,10,20,24H,8-9,11-12H2,1H3,(H,25,30)(H,26,29)/t20-/m0/s1
• InChIKey: GASIBMLQNSGAFQ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-(2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-(2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164284019
• PubChem CID: 71755226

理论计算性质

• Acid pKa: 12.018163
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6007153
• LogD (pH = 7.4): 1.6007055
• Log P: 1.6007154
• 摩尔折射率: 115.9417 cm^3
• 极化性: 44.312195 Å^3
• 极化表面积: 103.53 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