N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}spiro[2.2]pentane-1-carboxamide

• ChemBase编号: 441150
• 分子式: C17H23NOS
• 平均质量: 289.43562
• 单一同位素质量: 289.15003536
• SMILES: C12(C(C1)C(=O)N(CCCSc1ccc(cc1)C)C)CC2
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)C1CC21CC2)C
• InChI: InChI=1S/C17H23NOS/c1-13-4-6-14(7-5-13)20-11-3-10-18(2)16(19)15-12-17(15)8-9-17/h4-7,15H,3,8-12H2,1-2H3
• InChIKey: TURZLWOVKWYRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}spiro[2.2]pentane-1-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}spiro[2.2]pentane-1-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}spiro[2.2]pentane-1-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.219741
• LogD (pH = 7.4): 3.2197416
• Log P: 3.2197416
• 摩尔折射率: 85.6837 cm^3
• 极化性: 33.308926 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.11
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6