2-[(4-chlorophenyl)methyl]-8-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 397103
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cn1ncc(c1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C21H25ClN4O2/c1-16-11-23-26(12-16)14-20(28)24-8-6-21(7-9-24)10-19(27)25(15-21)13-17-2-4-18(22)5-3-17/h2-5,11-12H,6-10,13-15H2,1H3
• InChIKey: UFQYXAMILPSMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[2-(4-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8013096
• LogD (pH = 7.4): 1.8014113
• Log P: 1.8014126
• 摩尔折射率: 119.6813 cm^3
• 极化性: 41.59645 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.25
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4