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

• ChemBase编号: 322197
• 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)Cc2ccncc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C23H33N5O/c1-4-28-19(3)21(18(2)25-28)16-26-13-9-23(10-14-26)8-5-22(29)27(17-23)15-20-6-11-24-12-7-20/h6-7,11-12H,4-5,8-10,13-17H2,1-3H3
• InChIKey: OCORFJSMXUAEST-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-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-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): -1.7392755
• LogD (pH = 7.4): 0.06301191
• Log P: 1.4215862
• 摩尔折射率: 127.6117 cm^3
• 极化性: 44.485737 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