N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]thian-4-amine

• ChemBase编号: 574406
• 分子式: C17H25NS
• 平均质量: 275.4521
• 单一同位素质量: 275.17077081
• SMILES: C1(C(C1)(C)C)(CNC1CCSCC1)c1ccccc1
• Canonical SMILES: CC1(C)CC1(CNC1CCSCC1)c1ccccc1
• InChI: InChI=1S/C17H25NS/c1-16(2)12-17(16,14-6-4-3-5-7-14)13-18-15-8-10-19-11-9-15/h3-7,15,18H,8-13H2,1-2H3
• InChIKey: PDUBCCUTMKJVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]thian-4-amine
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]thian-4-amine
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.30876166
• LogD (pH = 7.4): 0.7939773
• Log P: 3.53923
• 摩尔折射率: 84.6053 cm^3
• 极化性: 33.69041 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.61
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 4