7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 573619
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C19H25NO3/c1-22-17-10-15-4-2-3-14(15)9-16(17)11-20-12-19(6-5-18(20)21)7-8-23-13-19/h9-10H,2-8,11-13H2,1H3
• InChIKey: LHHLZLQWJRSJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2949188
• LogD (pH = 7.4): 2.294919
• Log P: 2.294919
• 摩尔折射率: 89.3766 cm^3
• 极化性: 34.5 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: 2.51
• LOG S: -4.61
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3