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

• ChemBase编号: 392500
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C23H33N5O/c1-4-28-19(3)21(18(2)25-28)16-26-13-10-23(11-14-26)9-8-22(29)27(17-23)15-20-7-5-6-12-24-20/h5-7,12H,4,8-11,13-17H2,1-3H3
• InChIKey: OQDCWDCKQXXFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-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): -1.565886
• LogD (pH = 7.4): 0.14587587
• Log P: 1.503058
• 摩尔折射率: 127.0895 cm^3
• 极化性: 44.48685 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5