7-cyclopentyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 376752
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2cc(ncn2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H26N4O2/c1-24-16-11-15(19-13-20-16)21-10-8-18(12-21)7-4-9-22(17(18)23)14-5-2-3-6-14/h11,13-14H,2-10,12H2,1H3
• InChIKey: HIZQSOKUNXOFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4266548
• LogD (pH = 7.4): 2.494692
• Log P: 2.495634
• 摩尔折射率: 93.2672 cm^3
• 极化性: 35.173634 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: 2.32
• LOG S: -3.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3