2-(oxolan-2-ylmethyl)-9-{thieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 425098
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(c2sccc2ncn1)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1ncnc2c1scc2
• InChI: InChI=1S/C20H26N4O2S/c25-17-3-5-20(13-24(17)12-15-2-1-10-26-15)6-8-23(9-7-20)19-18-16(4-11-27-18)21-14-22-19/h4,11,14-15H,1-3,5-10,12-13H2
• InChIKey: TZFMHVUQPUGZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-{thieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-{thieno[3,2-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(tetrahydrofuran-2-ylmethyl)-9-thieno[3,2-d]pyrimidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.309782
• LogD (pH = 7.4): 2.3171496
• Log P: 2.3172443
• 摩尔折射率: 105.8493 cm^3
• 极化性: 41.35497 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.46
• LOG S: -4.12
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3