(8S)-6-(3-butoxypropyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 200455
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCOCCCC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c1-3-4-11-28-12-7-10-24-14-20(26)25-15(2)21-17(13-19(25)22(24)27)16-8-5-6-9-18(16)23-21/h5-6,8-9,15,19,23H,3-4,7,10-14H2,1-2H3/t15?,19-/m0/s1
• InChIKey: CYRGZSURHJNQJD-FUBQLUNQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-butoxypropyl)-2-methyl-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-butoxypropyl)-2-methyl-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: 164256365
• PubChem CID: 16399640

理论计算性质

• Acid pKa: 15.286994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.985325
• LogD (pH = 7.4): 1.985325
• Log P: 1.985325
• 摩尔折射率: 108.2332 cm^3
• 极化性: 42.95655 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 7
• 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