N-(3,3-diphenylpropyl)-6-[(4-acetamidophenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 488718
• 分子式: C32H37N3O2
• 平均质量: 495.65508
• 单一同位素质量: 495.28857744
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1ccc(NC(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H37N3O2/c1-24(36)34-28-14-12-25(13-15-28)23-35-20-17-32(18-21-35)22-30(32)31(37)33-19-16-29(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-15,29-30H,16-23H2,1H3,(H,33,37)(H,34,36)
• InChIKey: ITICAZPBGGEBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[(4-acetamidophenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[(4-acetamidophenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[4-(acetylamino)benzyl]-N-(3,3-diphenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.342513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6543751
• LogD (pH = 7.4): 3.3736506
• Log P: 4.6440635
• 摩尔折射率: 150.3982 cm^3
• 极化性: 57.801678 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.01
• LOG S: -6.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9