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

• ChemBase编号: 850747
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: N1(C(C(=O)NCCc2n(cnn2)CCOC)CC2(C1)CCNCC2)C
• Canonical SMILES: COCCn1cnnc1CCNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C17H30N6O2/c1-22-12-17(4-7-18-8-5-17)11-14(22)16(24)19-6-3-15-21-20-13-23(15)9-10-25-2/h13-14,18H,3-12H2,1-2H3,(H,19,24)
• InChIKey: AWPFOPVBQZGHIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383481
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.5066886
• LogD (pH = 7.4): -5.25892
• Log P: -1.5618994
• 摩尔折射率: 97.928 cm^3
• 极化性: 37.32525 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.8
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7