9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 357676
• 分子式: C20H33ClN4O2
• 平均质量: 396.95462
• 单一同位素质量: 396.229204
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2c(CC)nn(c2Cl)C)CCC1=O
• InChI: InChI=1S/C20H33ClN4O2/c1-4-17-16(19(21)23(2)22-17)14-24-11-8-20(9-12-24)7-6-18(26)25(15-20)10-5-13-27-3/h4-15H2,1-3H3
• InChIKey: UWSHOPYEUFIMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxypropyl)-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): -0.9439528
• LogD (pH = 7.4): 0.79946774
• Log P: 1.3909916
• 摩尔折射率: 120.5994 cm^3
• 极化性: 42.174732 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7