2-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 641008
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(n[nH]c1CCNC(=O)C1N(CC2(C1)CCNCC2)C)c1cnccc1
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1[nH]nc(n1)c1cccnc1)CCNCC2
• InChI: InChI=1S/C19H27N7O/c1-26-13-19(5-9-20-10-6-19)11-15(26)18(27)22-8-4-16-23-17(25-24-16)14-3-2-7-21-12-14/h2-3,7,12,15,20H,4-6,8-11,13H2,1H3,(H,22,27)(H,23,24,25)
• InChIKey: NYPYBSQCISSBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8128266
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.847936
• LogD (pH = 7.4): -3.095016
• Log P: -1.6026057
• 摩尔折射率: 114.9325 cm^3
• 极化性: 40.537617 Å^3
• 极化表面积: 98.83 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: 6
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.99
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 5