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

• ChemBase编号: 851994
• 分子式: C25H36N4
• 平均质量: 392.58014
• 单一同位素质量: 392.29399717
• SMILES: N1(CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H36N4/c1-4-24-26-14-22(15-27-24)17-29-13-11-25(19-29)10-5-12-28(18-25)16-21-6-8-23(9-7-21)20(2)3/h6-9,14-15,20H,4-5,10-13,16-19H2,1-3H3
• InChIKey: CIARKAXWHQBTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(2-ethylpyrimidin-5-yl)methyl]-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(2-ethyl-5-pyrimidinyl)methyl]-7-(4-isopropylbenzyl)-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): -0.14607935
• LogD (pH = 7.4): 2.4527242
• Log P: 4.664112
• 摩尔折射率: 122.1013 cm^3
• 极化性: 47.239506 Å^3
• 极化表面积: 32.26 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: 4.81
• LOG S: -3.6
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4