(8S)-2-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: 197906
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)CC=C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N3O2/c1-2-12-25-14-20(27)26-19(23(25)28)13-17-16-10-6-7-11-18(16)24-21(17)22(26)15-8-4-3-5-9-15/h2-11,19,22,24H,1,12-14H2/t19-,22?/m0/s1
• InChIKey: SGUHBWYGHGTMTR-YDNXMHBPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-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-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

登记号

• PubChem SID: 164253816
• PubChem CID: 16399063

理论计算性质

• Acid pKa: 15.169934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7473567
• LogD (pH = 7.4): 2.7473567
• Log P: 2.7473567
• 摩尔折射率: 107.4774 cm^3
• 极化性: 42.426506 Å^3
• 极化表面积: 56.41 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