N-[(8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

• ChemBase编号: 412856
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(cc3)OCCO)CC2)CC1)c1ccccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C25H32N2O4/c28-16-17-30-22-8-6-20(7-9-22)19-27-14-12-25(13-15-27)11-10-23(31-25)18-26-24(29)21-4-2-1-3-5-21/h1-9,23,28H,10-19H2,(H,26,29)
• InChIKey: NBMZMQXMFFIKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• IUPAC传统名: N-[(8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• 别名: N-({8-[4-(2-hydroxyethoxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.731887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6339984
• LogD (pH = 7.4): 1.1048293
• Log P: 2.2934258
• 摩尔折射率: 120.9966 cm^3
• 极化性: 46.90635 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.35
• LOG S: -5.08
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8