6-{[3-(2-methylphenyl)phenyl]methyl}-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 474288
• 分子式: C27H30N2OS
• 平均质量: 430.6049
• 单一同位素质量: 430.20788459
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc(c1)c1ccccc1C)NCc1cccs1
• InChI: InChI=1S/C27H30N2OS/c1-20-6-2-3-10-24(20)22-8-4-7-21(16-22)19-29-13-11-27(12-14-29)17-25(27)26(30)28-18-23-9-5-15-31-23/h2-10,15-16,25H,11-14,17-19H2,1H3,(H,28,30)
• InChIKey: QIJHGXYCINTWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(2-methylphenyl)phenyl]methyl}-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[3-(2-methylphenyl)phenyl]methyl}-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2'-methyl-3-biphenylyl)methyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.519477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0957775
• LogD (pH = 7.4): 3.6600468
• Log P: 5.325828
• 摩尔折射率: 128.6029 cm^3
• 极化性: 51.02688 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.75
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6