dimethyl[(5-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 777757
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: N1(C2(CCN(c3ncccc3)CC2)CCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC21CCN(CC2)c1ccccn1)C
• InChI: InChI=1S/C21H30N4S/c1-23(2)15-18-14-19(26-17-18)16-25-11-5-7-21(25)8-12-24(13-9-21)20-6-3-4-10-22-20/h3-4,6,10,14,17H,5,7-9,11-13,15-16H2,1-2H3
• InChIKey: GQMYXNDXBPDZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[8-(2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-3-thienyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2738533
• LogD (pH = 7.4): 0.43130693
• Log P: 3.3931983
• 摩尔折射率: 111.5701 cm^3
• 极化性: 42.51097 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.25
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5