2-(3-methoxyphenoxy)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 613097
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCC2(CC1)CCN(C2)C
• InChI: InChI=1S/C18H26N2O3/c1-19-9-6-18(14-19)7-10-20(11-8-18)17(21)13-23-16-5-3-4-15(12-16)22-2/h3-5,12H,6-11,13-14H2,1-2H3
• InChIKey: LODGWHGIOIRHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(3-methoxyphenoxy)acetyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.586248
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2054877
• LogD (pH = 7.4): -0.88709116
• Log P: 1.1681709
• 摩尔折射率: 89.6202 cm^3
• 极化性: 35.057438 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: 1.54
• LOG S: -2.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4