7-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 618673
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc3c(c1)CCCO3)COCC2
• InChI: InChI=1S/C18H23NO3/c20-17-5-6-18(7-9-21-13-18)12-19(17)11-14-3-4-16-15(10-14)2-1-8-22-16/h3-4,10H,1-2,5-9,11-13H2
• InChIKey: MNOGJGVRRLPKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 摩尔折射率: 84.406 cm^3
• 极化性: 32.73881 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7716905
• LogD (pH = 7.4): 1.7716906
• Log P: 1.7716906

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.04