3-ethyl-8-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 493948
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc3c(c1)OCO3)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C18H24N2O5/c1-3-20-11-18(25-17(20)21)4-6-19(7-5-18)10-13-8-15-16(24-12-23-15)9-14(13)22-2/h8-9H,3-7,10-12H2,1-2H3
• InChIKey: XGKCLGLYSZSEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(6-methoxy-1,3-benzodioxol-5-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): -0.60547537
• LogD (pH = 7.4): 1.0217649
• Log P: 1.3622481
• 摩尔折射率: 90.8459 cm^3
• 极化性: 35.738407 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: 2.3
• LOG S: -2.7
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4