7-(cyclobutylmethyl)-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 726960
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1nc2sccc2c(n1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N4OS/c1-14-21-17(16-6-11-26-18(16)22-14)24-10-8-20(13-24)7-3-9-23(19(20)25)12-15-4-2-5-15/h6,11,15H,2-5,7-10,12-13H2,1H3
• InChIKey: SJXWDTAMSSZRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.668558
• LogD (pH = 7.4): 3.7740688
• Log P: 3.7755983
• 摩尔折射率: 104.5374 cm^3
• 极化性: 39.922005 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3