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

• ChemBase编号: 795257
• 分子式: C20H29N5S
• 平均质量: 371.54276
• 单一同位素质量: 371.21436695
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC21CCN(CC2)c1ncccn1)C
• InChI: InChI=1S/C20H29N5S/c1-23(2)14-17-13-18(26-16-17)15-25-10-3-5-20(25)6-11-24(12-7-20)19-21-8-4-9-22-19/h4,8-9,13,16H,3,5-7,10-12,14-15H2,1-2H3
• InChIKey: AAAONIGNSOHOHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1460152
• LogD (pH = 7.4): -0.024156211
• Log P: 2.771689
• 摩尔折射率: 110.0238 cm^3
• 极化性: 41.612247 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.45
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5