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

• ChemBase编号: 686266
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c(nn(c1)CC)C)CN1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
• InChI: InChI=1S/C23H33N5O/c1-3-28-17-21(19(2)25-28)16-26-13-9-23(10-14-26)8-6-22(29)27(18-23)12-7-20-5-4-11-24-15-20/h4-5,11,15,17H,3,6-10,12-14,16,18H2,1-2H3
• InChIKey: GDGGZXIQJFIOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-pyridin-3-ylethyl)-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): -1.4673535
• LogD (pH = 7.4): 0.3710813
• Log P: 1.510686
• 摩尔折射率: 127.217 cm^3
• 极化性: 44.567047 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6