3-methyl-7-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 603548
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(OCCN3CCCCC3)ccc1)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-22-16-21(27-20(22)25)8-11-24(17-21)15-18-6-5-7-19(14-18)26-13-12-23-9-3-2-4-10-23/h5-7,14H,2-4,8-13,15-17H2,1H3
• InChIKey: VTMQLQRHBMHJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[3-(2-piperidin-1-ylethoxy)benzyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.505122
• LogD (pH = 7.4): -0.08000094
• Log P: 2.1912577
• 摩尔折射率: 105.6261 cm^3
• 极化性: 41.392097 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.97
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6