1-benzyl-3-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 526098
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)Cc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-22-13-17(12-21-22)14-24-10-8-20(9-11-24)18(26)23(2)19(27)25(20)15-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: WAWIIDQHGOJRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 61.68 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4078567
• LogD (pH = 7.4): 0.36273408
• Log P: 1.1288912
• 摩尔折射率: 114.459 cm^3
• 极化性: 39.394478 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4