N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]pyridine-3-carboxamide

• ChemBase编号: 581722
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(C(=O)NCCNC(=O)c2cnccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCNC(=O)c1cccnc1)CCNCC2
• InChI: InChI=1S/C18H27N5O2/c1-23-13-18(4-7-19-8-5-18)11-15(23)17(25)22-10-9-21-16(24)14-3-2-6-20-12-14/h2-3,6,12,15,19H,4-5,7-11,13H2,1H3,(H,21,24)(H,22,25)
• InChIKey: NFGPQWCTXIEHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({2-methyl-2,8-diazaspiro[4.5]decan-3-yl}formamido)ethyl]pyridine-3-carboxamide
• 别名: 2-methyl-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.810663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.9926634
• LogD (pH = 7.4): -4.7403936
• Log P: -1.0359658
• 摩尔折射率: 96.085 cm^3
• 极化性: 37.176346 Å^3
• 极化表面积: 86.36 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: 5
• 质子供体: 3
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5