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

• ChemBase编号: 498081
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1)CNC(=O)C1NCC2(C1)CCNCC2)CCc1ccccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C20H28N6O/c27-19(17-12-20(14-23-17)7-9-21-10-8-20)22-13-18-25-24-15-26(18)11-6-16-4-2-1-3-5-16/h1-5,15,17,21,23H,6-14H2,(H,22,27)
• InChIKey: DBLLXAPHORGGQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.194118
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.562698
• LogD (pH = 7.4): -5.272499
• Log P: -0.121850245
• 摩尔折射率: 106.258 cm^3
• 极化性: 40.60089 Å^3
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.46
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 6