8-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 541432
• 分子式: C19H29ClN4O2
• 平均质量: 380.91216
• 单一同位素质量: 380.19790387
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C19H29ClN4O2/c1-13(2)10-23-12-19(9-16(23)25)5-7-22(8-6-19)17(26)11-24-15(4)18(20)14(3)21-24/h13H,5-12H2,1-4H3
• InChIKey: RVAZPAIREXRHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.138302
• LogD (pH = 7.4): 1.1387471
• Log P: 1.1387527
• 摩尔折射率: 113.5129 cm^3
• 极化性: 39.344032 Å^3
• 极化表面积: 58.44 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: 3.07
• LOG S: -4.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4