1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one

• ChemBase编号: 332077
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC2(OCC1)CNCCOC2
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCOC2(C1)CNCCOC2)(C)C
• InChI: InChI=1S/C19H28N2O5/c1-18(2,26-16-7-5-4-6-15(16)23-3)17(22)21-9-11-25-19(13-21)12-20-8-10-24-14-19/h4-7,20H,8-14H2,1-3H3
• InChIKey: GVNWJIJWEJAIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• 别名: 4-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0648453
• LogD (pH = 7.4): -0.5737274
• Log P: 0.9599577
• 摩尔折射率: 96.325 cm^3
• 极化性: 38.314003 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.95
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4