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

• ChemBase编号: 185706
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: c12c(nc([nH]c1=O)CN1CC3(CC(OCC3)(C)C)CCC1)c1c(CC32CCCC3)cccc1
• Canonical SMILES: O=c1[nH]c(CN2CCCC3(C2)CCOC(C3)(C)C)nc2c1C1(CCCC1)Cc1c2cccc1
• InChI: InChI=1S/C28H37N3O2/c1-26(2)18-27(13-15-33-26)10-7-14-31(19-27)17-22-29-24-21-9-4-3-8-20(21)16-28(11-5-6-12-28)23(24)25(32)30-22/h3-4,8-9H,5-7,10-19H2,1-2H3,(H,29,30,32)
• InChIKey: UFYFORFRKLSCCV-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'-cyclopentane]-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'-cyclopentane]-4-one

登记号

• PubChem SID: 164241616
• PubChem CID: 2876128

理论计算性质

• Acid pKa: 11.310374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8539064
• LogD (pH = 7.4): 3.3726606
• Log P: 3.6060178
• 摩尔折射率: 132.0994 cm^3
• 极化性: 51.102917 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds