9-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 737218
• 分子式: C20H24ClN5O2
• 平均质量: 401.88986
• 单一同位素质量: 401.16185271
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C20H24ClN5O2/c1-24-13-16(21)18(23-24)19(28)25-9-6-20(7-10-25)5-4-17(27)26(14-20)12-15-3-2-8-22-11-15/h2-3,8,11,13H,4-7,9-10,12,14H2,1H3
• InChIKey: MUVTWNFKYFEBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-(pyridin-3-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): 1.0080627
• LogD (pH = 7.4): 1.0793277
• Log P: 1.0803373
• 摩尔折射率: 117.8838 cm^3
• 极化性: 40.568752 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.14
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3