(8S)-6-[3-(dimethylamino)propyl]-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: 200834
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(C)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(C)C
• InChI: InChI=1S/C26H30N4O3/c1-28(2)12-7-13-29-16-23(31)30-22(26(29)32)15-20-19-10-4-5-11-21(19)27-24(20)25(30)17-8-6-9-18(14-17)33-3/h4-6,8-11,14,22,25,27H,7,12-13,15-16H2,1-3H3/t22-,25?/m0/s1
• InChIKey: QKRMGQWGVIDUHD-XADRRFQNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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: 164256744
• PubChem CID: 16399727

理论计算性质

• Acid pKa: 15.169911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3866793
• LogD (pH = 7.4): 0.04476865
• Log P: 1.9370399
• 摩尔折射率: 127.6624 cm^3
• 极化性: 50.380295 Å^3
• 极化表面积: 68.88 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