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

• ChemBase编号: 861173
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)c2ncc(nc2)C)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N4O/c1-18(2)21-7-5-20(6-8-21)15-27-11-4-9-24(16-27)10-12-28(17-24)23(29)22-14-25-19(3)13-26-22/h5-8,13-14,18H,4,9-12,15-17H2,1-3H3
• InChIKey: LPLBZPBPLXIHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylpyrazine-2-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-[(5-methyl-2-pyrazinyl)carbonyl]-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): -0.23088425
• LogD (pH = 7.4): 1.436507
• Log P: 2.8703785
• 摩尔折射率: 116.4205 cm^3
• 极化性: 44.827175 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: 3.4
• LOG S: -4.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3