8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 700398
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(nn(c1)C)C)CN1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c1-17-19(13-24(2)23-17)14-25-10-4-7-21(15-25)8-6-20(27)26(16-21)12-18-5-3-9-22-11-18/h3,5,9,11,13H,4,6-8,10,12,14-16H2,1-2H3
• InChIKey: CKQYUJSNXIMMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-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): -1.8714262
• LogD (pH = 7.4): -0.047408428
• Log P: 1.0211242
• 摩尔折射率: 117.5594 cm^3
• 极化性: 40.881275 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.13
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4