2-(4-{2,8-diazaspiro[4.5]decane-3-carbonyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 721791
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H28N6O2/c20-16(26)14-2-1-5-22-17(14)24-8-10-25(11-9-24)18(27)15-12-19(13-23-15)3-6-21-7-4-19/h1-2,5,15,21,23H,3-4,6-13H2,(H2,20,26)
• InChIKey: NZLBYLDVHZNHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2,8-diazaspiro[4.5]decane-3-carbonyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{2,8-diazaspiro[4.5]decane-3-carbonyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.743127
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -7.4738173
• LogD (pH = 7.4): -6.070846
• Log P: -0.88803726
• 摩尔折射率: 103.5634 cm^3
• 极化性: 39.4415 Å^3
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.33
• LOG S: -2.09
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3