N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 759324
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C29H37N3O4/c1-35-26-10-6-5-9-23(26)19-31-15-13-29(14-16-31)12-11-25(36-29)18-30-27(33)21-32-20-24(17-28(32)34)22-7-3-2-4-8-22/h2-10,24-25H,11-21H2,1H3,(H,30,33)
• InChIKey: PDZJQKDKTPUALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.331816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97361106
• LogD (pH = 7.4): 0.75962275
• Log P: 1.973526
• 摩尔折射率: 139.1959 cm^3
• 极化性: 54.351337 Å^3
• 极化表面积: 71.11 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: 2.66
• LOG S: -4.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7