(8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(prop-2-en-1-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203015
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC=C)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N3O4/c1-5-12-29-15-24(31)30-21(27(29)32)14-19-18-8-6-7-9-20(18)28-25(19)26(30)17-10-11-22(34-16(2)3)23(13-17)33-4/h5-11,13,16,21,26,28H,1,12,14-15H2,2-4H3/t21-,26?/m0/s1
• InChIKey: JSTXBRBBTWDIMI-GVNKFJBHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(prop-2-en-1-yl)-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)-2-(4-isopropoxy-3-methoxyphenyl)-6-(prop-2-en-1-yl)-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: 164258925
• PubChem CID: 16400487

理论计算性质

• Acid pKa: 15.169899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2053971
• LogD (pH = 7.4): 3.2053971
• Log P: 3.2053971
• 摩尔折射率: 129.5712 cm^3
• 极化性: 51.125862 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds