8-{[2-(cyclopentyloxy)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 723675
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(=O)OC2(CCN(Cc3c(OC4CCCC4)cccc3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C19H25NO4/c21-18-22-14-19(24-18)9-11-20(12-10-19)13-15-5-1-4-8-17(15)23-16-6-2-3-7-16/h1,4-5,8,16H,2-3,6-7,9-14H2
• InChIKey: WNFHXLUIGWTSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(cyclopentyloxy)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(cyclopentyloxy)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[2-(cyclopentyloxy)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57347953
• LogD (pH = 7.4): 2.3472612
• Log P: 3.242393
• 摩尔折射率: 89.8971 cm^3
• 极化性: 35.744778 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.08
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4