7-(cyclohexylmethyl)-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 476679
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H32N4O/c1-17-22-12-19(13-23-17)14-24-11-9-21(16-24)8-5-10-25(20(21)26)15-18-6-3-2-4-7-18/h12-13,18H,2-11,14-16H2,1H3
• InChIKey: ZNHUXDAQFZJMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51579285
• LogD (pH = 7.4): 1.2428421
• Log P: 2.506077
• 摩尔折射率: 104.2473 cm^3
• 极化性: 40.313763 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4