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

• ChemBase编号: 339379
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(c2nc(ccn2)N)CC1
• Canonical SMILES: Nc1ccnc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C17H25N5O/c18-14-6-9-19-16(20-14)21-11-8-17(12-21)7-3-10-22(15(17)23)13-4-1-2-5-13/h6,9,13H,1-5,7-8,10-12H2,(H2,18,19,20)
• InChIKey: SOSGAJKVUGQYMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.82
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.64813066
• LogD (pH = 7.4): 1.7238257
• Log P: 1.9087079
• 摩尔折射率: 91.1369 cm^3
• 极化性: 33.788437 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5