2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase编号: 525697
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)CC2(COCC2)CCC1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C21H29NO3/c1-20(2,25-18-8-7-16-5-3-6-17(16)13-18)19(23)22-11-4-9-21(14-22)10-12-24-15-21/h7-8,13H,3-6,9-12,14-15H2,1-2H3
• InChIKey: MVPDWGBGVVTQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• 别名: 7-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4253454
• LogD (pH = 7.4): 3.4253454
• Log P: 3.4253454
• 摩尔折射率: 98.1158 cm^3
• 极化性: 38.184677 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.51
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3