9-[2-(3-ethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 697377
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1cc(OCC)ccc1)CC
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCC2(CC1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C21H32N2O3/c1-3-23-17-21(9-8-20(23)24)10-12-22(13-11-21)14-15-26-19-7-5-6-18(16-19)25-4-2/h5-7,16H,3-4,8-15,17H2,1-2H3
• InChIKey: VBYKKYYWNPZIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-ethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-ethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(3-ethoxyphenoxy)ethyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7704335
• LogD (pH = 7.4): 0.92619395
• Log P: 2.274707
• 摩尔折射率: 103.6628 cm^3
• 极化性: 40.58104 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7