2-(3-chlorothiophene-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 772352
• 分子式: C21H25ClN2OS
• 平均质量: 388.954
• 单一同位素质量: 388.13761211
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C21H25ClN2OS/c1-16-4-2-5-17(12-16)13-23-9-3-7-21(14-23)8-10-24(15-21)20(25)19-18(22)6-11-26-19/h2,4-6,11-12H,3,7-10,13-15H2,1H3
• InChIKey: LBZNBIRLEXVJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorothiophene-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-chlorothiophene-2-carbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-chloro-2-thienyl)carbonyl]-7-(3-methylbenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4093732
• LogD (pH = 7.4): 3.033857
• Log P: 4.573841
• 摩尔折射率: 109.0599 cm^3
• 极化性: 41.72234 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3