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

• ChemBase编号: 443708
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C30H34N2O3/c33-29(26-9-5-2-6-10-26)31-21-28-15-16-30(35-28)17-19-32(20-18-30)22-24-11-13-27(14-12-24)34-23-25-7-3-1-4-8-25/h1-14,28H,15-23H2,(H,31,33)
• InChIKey: QKZMTBZVSDPFJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7807763
• LogD (pH = 7.4): 3.5196579
• Log P: 4.708001
• 摩尔折射率: 139.3169 cm^3
• 极化性: 54.053707 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8