10'-fluoro-7'-methyl-2'',3'',4'',9''-tetrahydrodispiro[cyclopentane-1,5'-[4]azatricyclo[6.3.1.04,12]dodecane-2',1''-pyrido[3,4-b]indole]-1'(12'),8',10'-trien-3'-one

• ChemBase编号: 226096
• 分子式: C26H26FN3O
• 平均质量: 415.5025432
• 单一同位素质量: 415.20599069
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N2c3c1cc(cc3C(CC12CCCC1)C)F
• Canonical SMILES: Fc1cc2C(C)CC3(N4c2c(c1)C1(NCCc2c1[nH]c1c2cccc1)C4=O)CCCC3
• InChI: InChI=1S/C26H26FN3O/c1-15-14-25(9-4-5-10-25)30-22-19(15)12-16(27)13-20(22)26(24(30)31)23-18(8-11-28-26)17-6-2-3-7-21(17)29-23/h2-3,6-7,12-13,15,28-29H,4-5,8-11,14H2,1H3
• InChIKey: NIYJZVRPYNEMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10'-fluoro-7'-methyl-2'',3'',4'',9''-tetrahydrodispiro[cyclopentane-1,5'-[4]azatricyclo[6.3.1.0^4,^1^2]dodecane-2',1''-pyrido[3,4-b]indole]-1'(12'),8',10'-trien-3'-one
• IUPAC传统名: 10'-fluoro-7'-methyl-2'',3'',4'',9''-tetrahydrodispiro[cyclopentane-1,5'-[4]azatricyclo[6.3.1.0^4,^1^2]dodecane-2',1''-pyrido[3,4-b]indole]-1'(12'),8',10'-trien-3'-one

登记号

• PubChem SID: 164282006
• PubChem CID: 17078990

理论计算性质

• Acid pKa: 16.004827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5645652
• LogD (pH = 7.4): 4.4235883
• Log P: 4.459668
• 摩尔折射率: 118.5014 cm^3
• 极化性: 46.58984 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds