2-[(2-methylpyrimidin-5-yl)methyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 860369
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1(CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1)Cc1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H34N4/c1-19(2)23-7-5-21(6-8-23)15-27-11-4-9-24(17-27)10-12-28(18-24)16-22-13-25-20(3)26-14-22/h5-8,13-14,19H,4,9-12,15-18H2,1-3H3
• InChIKey: PLVBUWMPMYZDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylpyrimidin-5-yl)methyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80096644
• LogD (pH = 7.4): 1.8012048
• Log P: 4.0151424
• 摩尔折射率: 117.4744 cm^3
• 极化性: 45.393852 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 4.28
• LOG S: -3.18
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4