(8S)-2,2-dimethyl-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: 190735
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CC=C)c1c([nH]2)cccc1
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-4-9-21-11-16(23)22-15(18(21)24)10-13-12-7-5-6-8-14(12)20-17(13)19(22,2)3/h4-8,15,20H,1,9-11H2,2-3H3/t15-/m0/s1
• InChIKey: WPJZKNKEELCKIC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2,2-dimethyl-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)-2,2-dimethyl-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: 164246645
• PubChem CID: 905512

理论计算性质

• Acid pKa: 15.214876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6602682
• LogD (pH = 7.4): 1.6602682
• Log P: 1.6602682
• 摩尔折射率: 92.2516 cm^3
• 极化性: 36.502968 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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