2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 749437
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(N2CC3(CN(Cc4ccc(cc4)C(C)C)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C24H32N4O/c1-18(2)20-8-6-19(7-9-20)15-27-13-4-10-24(16-27)11-14-28(17-24)23-21(22(25)29)5-3-12-26-23/h3,5-9,12,18H,4,10-11,13-17H2,1-2H3,(H2,25,29)
• InChIKey: FBWKCWZXLPQMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carboxamide
• 别名: 2-[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.747138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5962151
• LogD (pH = 7.4): 2.331195
• Log P: 3.8259797
• 摩尔折射率: 119.3066 cm^3
• 极化性: 45.092953 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.01
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5