1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-{1-oxaspiro[4.4]nonan-3-yl}piperidin-4-amine

• ChemBase编号: 360393
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC2CC3(OC2)CCCC3)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NC2COC3(C2)CCCC3)c2c(n1)scc2
• InChI: InChI=1S/C20H28N4OS/c1-14-21-18(17-6-11-26-19(17)22-14)24-9-4-15(5-10-24)23-16-12-20(25-13-16)7-2-3-8-20/h6,11,15-16,23H,2-5,7-10,12-13H2,1H3
• InChIKey: OHSAGUFCTQMDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-{1-oxaspiro[4.4]nonan-3-yl}piperidin-4-amine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-{1-oxaspiro[4.4]nonan-3-yl}piperidin-4-amine
• 别名: 1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-N-1-oxaspiro[4.4]non-3-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28280842
• LogD (pH = 7.4): 0.78630006
• Log P: 3.1455038
• 摩尔折射率: 105.4508 cm^3
• 极化性: 40.927345 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.18
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3