7-(cyclobutylmethyl)-2-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 701222
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(CC1)CCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-21-13-17(12-20-21)6-10-22-11-8-19(15-22)7-3-9-23(18(19)24)14-16-4-2-5-16/h12-13,16H,2-11,14-15H2,1H3
• InChIKey: WXCXBXKEGZVFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): -1.5885236
• LogD (pH = 7.4): -0.34081876
• Log P: 1.8082188
• 摩尔折射率: 107.415 cm^3
• 极化性: 36.9904 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5