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

• ChemBase编号: 324966
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C1(=O)C2(CN(CC2)CCc2cn(nc2)C)CCCN1C1CCCC1
• Canonical SMILES: Cn1ncc(c1)CCN1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-21-14-16(13-20-21)7-11-22-12-9-19(15-22)8-4-10-23(18(19)24)17-5-2-3-6-17/h13-14,17H,2-12,15H2,1H3
• InChIKey: GKELBDYBOBSILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-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): -1.4471954
• LogD (pH = 7.4): -0.16140033
• Log P: 1.9377748
• 摩尔折射率: 107.2852 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4