6-[(5-acetamidothiophen-2-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 697748
• 分子式: C27H35N3O2S
• 平均质量: 465.6507
• 单一同位素质量: 465.24499838
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1sc(NC(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H35N3O2S/c1-20(31)29-24-10-9-22(33-24)18-30-15-13-26(14-16-30)17-23(26)25(32)28-19-27(11-5-6-12-27)21-7-3-2-4-8-21/h2-4,7-10,23H,5-6,11-19H2,1H3,(H,28,32)(H,29,31)
• InChIKey: OUUZOMQBDRCHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-acetamidothiophen-2-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-acetamidothiophen-2-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[5-(acetylamino)-2-thienyl]methyl}-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.176179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3901708
• LogD (pH = 7.4): 3.1642332
• Log P: 4.025934
• 摩尔折射率: 133.4729 cm^3
• 极化性: 51.630768 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7