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

• ChemBase编号: 537109
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C23H36N4O/c1-2-7-21-24-14-20(15-25-21)16-26-13-11-23(18-26)10-6-12-27(22(23)28)17-19-8-4-3-5-9-19/h14-15,19H,2-13,16-18H2,1H3
• InChIKey: WCZPCNAIGYQBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(2-propylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(2-propylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(2-propyl-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): 0.55926955
• LogD (pH = 7.4): 2.3192897
• Log P: 3.5752861
• 摩尔折射率: 113.4752 cm^3
• 极化性: 43.998352 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4