(2S)-4-(3-hydroxypropyl)-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: 190771
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCCO)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C18H21N3O3/c1-18-16-13(12-5-2-3-6-14(12)19-16)7-9-21(18)15(23)11-20(17(18)24)8-4-10-22/h2-3,5-6,19,22H,4,7-11H2,1H3/t18-/m0/s1
• InChIKey: TZZLRQLBLQJKMX-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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: 164246681
• PubChem CID: 6569055

理论计算性质

• Acid pKa: 14.956934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.03449029
• LogD (pH = 7.4): 0.034490284
• Log P: 0.034490295
• 摩尔折射率: 89.9029 cm^3
• 极化性: 35.51646 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds