(11S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 212757
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCc2cc(c(cc2)OC)OC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2Cc3c(C4N2C(=O)c2c4cccc2)[nH]c2c3cccc2)ccc1OC
• InChI: InChI=1S/C29H27N3O4/c1-35-24-12-11-17(15-25(24)36-2)13-14-30-28(33)23-16-21-18-7-5-6-10-22(18)31-26(21)27-19-8-3-4-9-20(19)29(34)32(23)27/h3-12,15,23,27,31H,13-14,16H2,1-2H3,(H,30,33)/t23-,27?/m0/s1
• InChIKey: IVTJVYKVZBURTB-DCCUJTHKSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164268667
• PubChem CID: 16404641

理论计算性质

• Acid pKa: 14.08049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6698222
• LogD (pH = 7.4): 3.6698222
• Log P: 3.6698222
• 摩尔折射率: 136.8836 cm^3
• 极化性: 53.376045 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6
• 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