2-[(4-chlorophenyl)methyl]-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 719110
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H21ClN4O2/c20-15-3-1-14(2-4-15)12-24-13-19(11-17(24)25)6-9-23(10-7-19)18(26)16-5-8-21-22-16/h1-5,8H,6-7,9-13H2,(H,21,22)
• InChIKey: NSWXRAKDZXMAQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.322478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7297565
• LogD (pH = 7.4): 1.72925
• Log P: 1.729765
• 摩尔折射率: 100.2237 cm^3
• 极化性: 37.80213 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3