(15S)-10-(4-fluorophenyl)-13-(prop-2-en-1-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 184170
• 分子式: C22H18FN3OS
• 平均质量: 391.4612232
• 单一同位素质量: 391.11546143
• SMILES: C1(=S)N2[C@H](C(=O)N1CC=C)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2
• Canonical SMILES: C=CCN1C(=S)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)F)[nH]c2c1cccc2
• InChI: InChI=1S/C22H18FN3OS/c1-2-11-25-21(27)18-12-16-15-5-3-4-6-17(15)24-19(16)20(26(18)22(25)28)13-7-9-14(23)10-8-13/h2-10,18,20,24H,1,11-12H2/t18-,20?/m0/s1
• InChIKey: JHNUCOSZQCMLMG-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-10-(4-fluorophenyl)-13-(prop-2-en-1-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC传统名: (15S)-10-(4-fluorophenyl)-13-(prop-2-en-1-yl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

登记号

• PubChem SID: 164240080
• PubChem CID: 16395905

理论计算性质

• Acid pKa: 14.86689
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.540274
• LogD (pH = 7.4): 4.540274
• Log P: 4.540274
• 摩尔折射率: 111.1238 cm^3
• 极化性: 43.591972 Å^3
• 极化表面积: 39.34 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: Derivatives & analogs of Natural Compounds