N-[4-({1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)phenyl]acetamide

• ChemBase编号: 334308
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: C1(C2(C1)CCN(Cc1ccc(NC(=O)C)cc1)CC2)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C26H34N4O2S/c1-20(31)27-22-6-4-21(5-7-22)18-28-10-8-26(9-11-28)17-24(26)25(32)30-14-12-29(13-15-30)19-23-3-2-16-33-23/h2-7,16,24H,8-15,17-19H2,1H3,(H,27,31)
• InChIKey: LITZGCMZASUJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({1-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}methyl)phenyl]acetamide
• 别名: N-{4-[(1-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]oct-6-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9249085
• LogD (pH = 7.4): 1.0851456
• Log P: 2.4736874
• 摩尔折射率: 134.2353 cm^3
• 极化性: 51.305084 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.04
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6