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

• ChemBase编号: 837015
• 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)CCOc1cc(OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)OCCN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H34N2O4/c1-27-19-4-2-5-20(16-19)29-15-13-24-11-9-23(10-12-24)8-7-22(26)25(18-23)17-21-6-3-14-28-21/h2,4-5,16,21H,3,6-15,17-18H2,1H3
• InChIKey: KKLZYKSMLQNVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(3-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): -1.0661553
• LogD (pH = 7.4): 0.6301521
• Log P: 1.9796802
• 摩尔折射率: 112.4203 cm^3
• 极化性: 44.232094 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: 2.14
• LOG S: -3.96
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7