7-(cyclohexylmethyl)-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 818329
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: N1(CC2(CN(CC3CCCCC3)CCC2)CC1)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H38N4O/c1-28-13-8-22-24-14-21(15-25-22)17-27-12-10-23(19-27)9-5-11-26(18-23)16-20-6-3-2-4-7-20/h14-15,20H,2-13,16-19H2,1H3
• InChIKey: CJKAYQZQHMWVLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.91779
• LogD (pH = 7.4): -0.16833621
• Log P: 3.036712
• 摩尔折射率: 115.5688 cm^3
• 极化性: 45.01412 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.18
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6