1-{2-[(2-aminopyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-cyclopentylpropan-1-one

• ChemBase编号: 386313
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(=O)CCC2CCCC2)CC2(CN(Cc3cnc(nc3)N)CC2)CCC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCC2(C1)CCCN(C2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C21H33N5O/c22-20-23-12-18(13-24-20)14-25-11-9-21(15-25)8-3-10-26(16-21)19(27)7-6-17-4-1-2-5-17/h12-13,17H,1-11,14-16H2,(H2,22,23,24)
• InChIKey: DBKWFSCTBOGENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-aminopyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-cyclopentylpropan-1-one
• IUPAC传统名: 1-{2-[(2-aminopyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-cyclopentylpropan-1-one
• 别名: 5-{[7-(3-cyclopentylpropanoyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55992115
• LogD (pH = 7.4): 1.2054359
• Log P: 1.9177727
• 摩尔折射率: 108.7415 cm^3
• 极化性: 41.53046 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5