(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 200411
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC1=CCCCC1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C29H31N3O3/c1-35-21-11-7-10-20(16-21)28-27-23(22-12-5-6-13-24(22)30-27)17-25-29(34)31(18-26(33)32(25)28)15-14-19-8-3-2-4-9-19/h5-8,10-13,16,25,28,30H,2-4,9,14-15,17-18H2,1H3/t25-,28?/m0/s1
• InChIKey: BRYJNWWAKNYAJH-ALLRNTDFSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164256321
• PubChem CID: 16399633

理论计算性质

• Acid pKa: 15.16991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9337542
• LogD (pH = 7.4): 3.9337542
• Log P: 3.9337542
• 摩尔折射率: 136.0509 cm^3
• 极化性: 53.415703 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5
• 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