3-ethyl-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 471610
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc3c(c1)OCCCO3)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C20H28N2O5/c1-3-22-14-20(27-19(22)23)5-7-21(8-6-20)13-15-11-17-18(12-16(15)24-2)26-10-4-9-25-17/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: ADGPGAPXXREAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68999624
• LogD (pH = 7.4): 0.9518011
• Log P: 1.3121068
• 摩尔折射率: 100.9018 cm^3
• 极化性: 39.409035 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.01
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4