2-(3-chlorophenoxy)-N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide

• ChemBase编号: 723379
• 分子式: C26H33ClN2O4
• 平均质量: 473.00422
• 单一同位素质量: 472.21288523
• SMILES: C(=O)(NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C26H33ClN2O4/c1-19(32-22-8-5-7-21(27)16-22)25(30)28-17-23-10-11-26(33-23)12-14-29(15-13-26)18-20-6-3-4-9-24(20)31-2/h3-9,16,19,23H,10-15,17-18H2,1-2H3,(H,28,30)
• InChIKey: KLLXPUWAWIYIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• 别名: 2-(3-chlorophenoxy)-N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.459587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87192917
• LogD (pH = 7.4): 2.6051626
• Log P: 3.819066
• 摩尔折射率: 129.2946 cm^3
• 极化性: 50.895214 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.59
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7