8-(5-chloro-2-methoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 599547
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(ccc(c1)Cl)OC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H21ClN2O4/c1-3-19-11-17(24-16(19)22)6-8-20(9-7-17)15(21)13-10-12(18)4-5-14(13)23-2/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: SRCLIFXNXAGATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chloro-2-methoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-chloro-2-methoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(5-chloro-2-methoxybenzoyl)-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6996549
• LogD (pH = 7.4): 1.6996549
• Log P: 1.6996549
• 摩尔折射率: 90.2129 cm^3
• 极化性: 34.651886 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3