8-[2-(4-chlorophenoxy)ethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 858424
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCOc1ccc(Cl)cc1)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-18-12-16(22-15(18)20)6-8-19(9-7-16)10-11-21-14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3
• InChIKey: CRMRFPRHFFOQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-chlorophenoxy)ethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-chlorophenoxy)ethyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(4-chlorophenoxy)ethyl]-3-methyl-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): -0.5995173
• LogD (pH = 7.4): 1.174386
• Log P: 2.0634992
• 摩尔折射率: 84.6116 cm^3
• 极化性: 33.282097 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4