7-(cyclobutylmethyl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 846840
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H26N4O2/c1-20-15(6-9-19-20)16(23)22-11-8-18(13-22)7-3-10-21(17(18)24)12-14-4-2-5-14/h6,9,14H,2-5,7-8,10-13H2,1H3
• InChIKey: YGGZGKCJBFCNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7961382
• LogD (pH = 7.4): 0.7961542
• Log P: 0.7961544
• 摩尔折射率: 102.8666 cm^3
• 极化性: 34.728416 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -3.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3