2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 689333
• 分子式: C18H29ClN4O
• 平均质量: 352.90206
• 单一同位素质量: 352.20298925
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(C1)CCCN(C2=O)C(C)C)Cl)C
• InChI: InChI=1S/C18H29ClN4O/c1-5-15-14(16(19)21(4)20-15)11-22-10-8-18(12-22)7-6-9-23(13(2)3)17(18)24/h13H,5-12H2,1-4H3
• InChIKey: CYJYCXCHKYFZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-isopropyl-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): -0.6462984
• LogD (pH = 7.4): 1.1070799
• Log P: 2.218756
• 摩尔折射率: 109.3087 cm^3
• 极化性: 37.78875 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: 2.59
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4