2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 676868
• 分子式: C18H22ClNO4
• 平均质量: 351.82458
• 单一同位素质量: 351.12373587
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)Cc1c(cc2c(c1)OCCO2)Cl
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C18H22ClNO4/c19-14-12-16-15(22-8-9-23-16)10-13(14)11-17(21)20-5-3-18(4-6-20)2-1-7-24-18/h10,12H,1-9,11H2
• InChIKey: CICWDRSVZGNRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6593331
• LogD (pH = 7.4): 1.6593331
• Log P: 1.6593331
• 摩尔折射率: 90.6495 cm^3
• 极化性: 35.415375 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2