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

• ChemBase编号: 710054
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(C(=O)NCc2c(n3ncnc3)cccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccccc1n1cncn1)CCNCC2
• InChI: InChI=1S/C19H26N6O/c1-24-12-19(6-8-20-9-7-19)10-17(24)18(26)22-11-15-4-2-3-5-16(15)25-14-21-13-23-25/h2-5,13-14,17,20H,6-12H2,1H3,(H,22,26)
• InChIKey: GLABUUSWFCELMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1925335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5795803
• LogD (pH = 7.4): -3.3372445
• Log P: 0.4294414
• 摩尔折射率: 102.3262 cm^3
• 极化性: 39.57989 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.08
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4