2-[2-chloro-4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]acetamide

• ChemBase编号: 424954
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(OCC(=O)N)cc1)Cl)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C18H24ClN3O4/c1-2-22-12-18(26-17(22)24)5-7-21(8-6-18)10-13-3-4-15(14(19)9-13)25-11-16(20)23/h3-4,9H,2,5-8,10-12H2,1H3,(H2,20,23)
• InChIKey: RNOPTHZHGYKUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]acetamide
• 别名: 2-{2-chloro-4-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.392444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.960204
• LogD (pH = 7.4): 0.6698816
• Log P: 1.0141
• 摩尔折射率: 97.7906 cm^3
• 极化性: 38.23682 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 6