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

• ChemBase编号: 450453
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: c1(c(ccs1)C)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1ccsc1CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C14H22N2S/c1-12-2-9-17-13(12)10-16-8-5-14(11-16)3-6-15-7-4-14/h2,9,15H,3-8,10-11H2,1H3
• InChIKey: GYWPQJZBTWUKND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.3471103
• LogD (pH = 7.4): -3.0221958
• Log P: 2.3497722
• 摩尔折射率: 74.1727 cm^3
• 极化性: 28.907663 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.98
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2