(2S)-4-[2-(4-chlorophenyl)ethyl]-9-(2,3-dimethoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 208826
• 分子式: C31H30ClN3O4
• 平均质量: 544.0406
• 单一同位素质量: 543.19248414
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C31H30ClN3O4/c1-31-29-27(22-7-4-5-9-24(22)33-29)23(21-8-6-10-25(38-2)28(21)39-3)17-35(31)26(36)18-34(30(31)37)16-15-19-11-13-20(32)14-12-19/h4-14,23,33H,15-18H2,1-3H3/t23?,31-/m0/s1
• InChIKey: JNKNBOQGFYHOAG-HPTWYVLESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[2-(4-chlorophenyl)ethyl]-9-(2,3-dimethoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-[2-(4-chlorophenyl)ethyl]-9-(2,3-dimethoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164264736
• PubChem CID: 16402448

理论计算性质

• Acid pKa: 14.901115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4652457
• LogD (pH = 7.4): 4.4652457
• Log P: 4.4652457
• 摩尔折射率: 150.4106 cm^3
• 极化性: 59.13771 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds