9-[2-(4-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643725
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)OCCN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H34N2O4/c1-27-19-4-6-20(7-5-19)29-16-14-24-12-10-23(11-13-24)9-8-22(26)25(18-23)17-21-3-2-15-28-21/h4-7,21H,2-3,8-18H2,1H3
• InChIKey: SIJVSDFHFFLXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(4-methoxyphenoxy)ethyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0881525
• LogD (pH = 7.4): 0.5975066
• Log P: 1.9796802
• 摩尔折射率: 112.4203 cm^3
• 极化性: 44.231167 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.11
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7