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

• ChemBase编号: 356271
• 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)NCCCSCc1cc(ccc1)C)CC2
• Canonical SMILES: O=C(C1CC21CC2)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C17H23NOS/c1-13-4-2-5-14(10-13)12-20-9-3-8-18-16(19)15-11-17(15)6-7-17/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,18,19)
• InChIKey: XYWIGOWTWKVFHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.01915
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.238877
• LogD (pH = 7.4): 3.238877
• Log P: 3.238877
• 摩尔折射率: 85.5236 cm^3
• 极化性: 33.326912 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.69
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 7