9-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 438898
• 分子式: C19H27ClN4O3
• 平均质量: 394.89568
• 单一同位素质量: 394.17716842
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C19H27ClN4O3/c1-22-12-15(20)17(21-22)18(26)23-8-6-19(7-9-23)5-4-16(25)24(13-19)11-14-3-2-10-27-14/h12,14H,2-11,13H2,1H3
• InChIKey: FSFDTAMOKQPVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99212515
• LogD (pH = 7.4): 0.9921257
• Log P: 0.9921257
• 摩尔折射率: 113.6828 cm^3
• 极化性: 39.24815 Å^3
• 极化表面积: 67.67 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: -0.15
• LOG S: -3.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3