N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 735512
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(Cc1sccc1C)C)CCNCC2
• InChI: InChI=1S/C17H27N3OS/c1-13-4-9-22-15(13)11-19(2)16(21)14-10-17(12-20(14)3)5-7-18-8-6-17/h4,9,14,18H,5-8,10-12H2,1-3H3
• InChIKey: XDHUBPDXOWTYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,2-dimethyl-N-[(3-methyl-2-thienyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1821337
• LogD (pH = 7.4): -1.9323453
• Log P: 1.6801214
• 摩尔折射率: 91.6182 cm^3
• 极化性: 35.636818 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3