2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4-one

• ChemBase编号: 185716
• 分子式: C29H39N3O2
• 平均质量: 461.63886
• 单一同位素质量: 461.3042275
• SMILES: c12c(nc([nH]c1=O)CN1CC3(CC(OCC3)(C)C)CCC1)c1c(CC32CCCCC3)cccc1
• Canonical SMILES: O=c1[nH]c(CN2CCCC3(C2)CCOC(C3)(C)C)nc2c1C1(CCCCC1)Cc1c2cccc1
• InChI: InChI=1S/C29H39N3O2/c1-27(2)19-28(14-16-34-27)11-8-15-32(20-28)18-23-30-25-22-10-5-4-9-21(22)17-29(12-6-3-7-13-29)24(25)26(33)31-23/h4-5,9-10H,3,6-8,11-20H2,1-2H3,(H,30,31,33)
• InChIKey: DJNATJHMUNFNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4-one
• IUPAC传统名: 2-({8,8-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl}methyl)-3,6-dihydrospiro[benzo[h]quinazoline-5,1'-cyclohexane]-4-one

登记号

• PubChem SID: 164241626
• PubChem CID: 2876076

理论计算性质

• LogD (pH = 7.4): 3.8172293
• Log P: 4.0505867
• 摩尔折射率: 136.7004 cm^3
• 极化性: 52.946556 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.310374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.298475

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds