N-[3-(methylsulfanyl)butyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 770080
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: C1(N(Cc2cnccc2)CCC(SC)C)CC1
• Canonical SMILES: CSC(CCN(C1CC1)Cc1cccnc1)C
• InChI: InChI=1S/C14H22N2S/c1-12(17-2)7-9-16(14-5-6-14)11-13-4-3-8-15-10-13/h3-4,8,10,12,14H,5-7,9,11H2,1-2H3
• InChIKey: UFHHUZQWAFHGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)butyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[3-(methylsulfanyl)butyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-[3-(methylthio)butyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5129018
• LogD (pH = 7.4): 1.204631
• Log P: 2.4835682
• 摩尔折射率: 75.9603 cm^3
• 极化性: 29.884132 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -0.7
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7