8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 844977
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(ncc(CN2CCC3(CC(=O)NC3)CC2)cn1)C1CCCCC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H28N4O/c24-17-10-19(14-22-17)6-8-23(9-7-19)13-15-11-20-18(21-12-15)16-4-2-1-3-5-16/h11-12,16H,1-10,13-14H2,(H,22,24)
• InChIKey: IEVPAMOPJLIJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-cyclohexylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-cyclohexyl-5-pyrimidinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.003997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6045932
• LogD (pH = 7.4): 1.1542556
• Log P: 1.7747664
• 摩尔折射率: 94.756 cm^3
• 极化性: 36.629234 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.46
• LOG S: -1.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3